Mrv0541 02241205462D
28 28 0 0 0 0 999 V2000
-6.4811 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2110 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1308 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7806 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2405 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8903 -0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0802 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 -1.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8101 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2700 1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 1.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5401 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3502 -1.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 -2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3207 -1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 -2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 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 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0251353
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3
> <INCHI_KEY>
IJFPVINAQGWBRJ-UHFFFAOYSA-N
> <FORMULA>
C24H38O4
> <MOLECULAR_WEIGHT>
390.5561
> <EXACT_MASS>
390.277009704
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
48.536990010357385
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate
> <ALOGPS_LOGP>
7.02
> <JCHEM_LOGP>
7.869447955999998
> <ALOGPS_LOGS>
-6.58
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472725418
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
114.55899999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
Diop
> <JCHEM_VEBER_RULE>
0
$$$$