ContaminantDB: Showing structure for CHEM005438: 2,4-DIMETHYL-4-NONANOL

3018500
  -OEChem-09042104243D

36 35  0     1  0  0  0  0  0999 V2000
   -1.7160   -1.7621   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876   -0.6304    0.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3491    0.5490   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5849   -1.0087   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    0.9613   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6528    0.0754    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.2378    1.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771   -0.3549   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126   -0.2472   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    1.5091    0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    0.7774    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4888    0.3688   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    1.4414   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    0.2836   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -1.8869    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -1.3617   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.7435   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    0.3936    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    0.9557   -0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.7953    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4754   -0.8686    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -0.4569    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -1.2314    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158   -0.6561   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8609   -0.9404   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -0.7850   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7157    0.1093   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1583    2.1338    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    2.1598    1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.7442    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -2.0588   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    1.0636    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    1.6620   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    1.1918   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    0.1090   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184   -0.4958    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3018500

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
10
21
16
3
14
7
2
20
6
22
11
15
23
1
17
18
8
4
9
19
13
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
31 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 12 hydrophobe
3 5 9 10 hydrophobe
4 4 6 8 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
002E0F0400000005

> <PUBCHEM_MMFF94_ENERGY>
25.9945

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17822005445447748108
12251169 10 15430042062833466190
124424 183 18186519912955040808
13024252 1 15647051586302332195
13214271 11 15936127460783050175
14123260 362 18411711975718701920
14897335 6 18260542308085477082
14943859 89 18113615681661962218
15775835 57 18333730204434730794
18186145 218 18269554940241440332
187816 3 17418371398222835063
200 152 16630525137664975612
20112054 13 15574706976305160614
20211469 26 11024103244143095824
20279233 1 18412269437078238158
20300324 65 18131346423235530021
20645464 45 17022908934152918435
20645477 56 18335423469484451788
20645477 70 18342177709891577566
20653085 51 18341337678089918699
20671657 53 14333404571305707082
20828058 44 11602821294013593716
20871999 31 16486961887415478845
21119208 17 15985383378574042156
21293036 1 17775280577764926942
22485316 2 8430317935330235300
23402539 116 18341886385710442101
23402655 69 18129938975253279605
23500284 214 18260836968421785160
23557571 272 18270973439449122862
449060 50 16732988613446359118
6333449 129 18335419092907632279

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.95
1.3
1.07
11.7
0.1
-0.32
-3.01
1.65
-0.86
-0.07
-0.82
-0.03
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.196

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005438: 2,4-DIMETHYL-4-NONANOL

Structure for CHEM005438: 2,4-DIMETHYL-4-NONANOL