Mrv0541 04041301002D
26 25 0 0 0 0 999 V2000
-1.6944 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2655 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8779 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5924 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4503 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1648 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8792 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5937 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6944 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2654 2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1635 2.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3082 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0226 3.8893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3082 2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7371 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4516 3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1661 3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4516 4.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
1 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM026847
> <DATABASE_NAME>
chemdb
> <SMILES>
CCCCC\C=C/CCCCCCCC\C=C\C=C\C(=O)NCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23(2)3/h8-9,18-21,23H,4-7,10-17,22H2,1-3H3,(H,25,26)/b9-8-,19-18+,21-20+
> <INCHI_KEY>
GQCWFFNZERNJJC-SEXMCKGYSA-N
> <FORMULA>
C24H43NO
> <MOLECULAR_WEIGHT>
361.6043
> <EXACT_MASS>
361.334465003
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
49.14692579773579
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide
> <ALOGPS_LOGP>
8.22
> <JCHEM_LOGP>
7.969874242
> <ALOGPS_LOGS>
-7.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34987170890389
> <JCHEM_PKA_STRONGEST_BASIC>
2.245618544755534
> <JCHEM_POLAR_SURFACE_AREA>
29.1
> <JCHEM_REFRACTIVITY>
119.27719999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.60e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,14Z)-N-(2-methylpropyl)icosa-2,4,14-trienamide
> <JCHEM_VEBER_RULE>
0
> <NAME>
2,4,14-Eicosatrienoic acid isobutylamide
> <CAS>
151391-70-7
$$$$