Mrv1652306031609142D
38 37 0 0 0 0 999 V2000
8.5953 -6.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5520 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5953 -5.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8809 -4.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1230 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8809 -4.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4086 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1664 -3.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1664 -2.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9796 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 -2.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2651 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4519 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7374 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4073 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0217 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 2.5263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1651 3.3513 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
28 27 2 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 31 2 0 0 0 0
34 32 2 0 0 0 0
35 29 1 0 0 0 0
35 31 1 0 0 0 0
36 30 1 0 0 0 0
36 32 1 0 0 0 0
37 27 1 0 0 0 0
38 28 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM045407
> <DATABASE_NAME>
chemdb
> <SMILES>
[H]\C(=C(\[H])C(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C32H60O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-35-31(33)27-28-32(34)36-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-28H,3-26,29-30H2,1-2H3/b28-27+
> <INCHI_KEY>
DYVHFPDDBMMBAX-BYYHNAKLSA-N
> <FORMULA>
C32H60O4
> <MOLECULAR_WEIGHT>
508.828
> <EXACT_MASS>
508.449160412
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
96
> <JCHEM_AVERAGE_POLARIZABILITY>
68.38544085195497
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,4-ditetradecyl (2E)-but-2-enedioate
> <ALOGPS_LOGP>
10.27
> <JCHEM_LOGP>
12.256711776666666
> <ALOGPS_LOGS>
-7.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.534332419068102
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
153.91240000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,4-ditetradecyl (2E)-but-2-enedioate
> <JCHEM_VEBER_RULE>
0
> <NAME>
ditetradecyl fumarate
> <CAS>
10341-03-4
$$$$