Mrv0541 05061308572D
17 16 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2862 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5717 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 O 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 15 2 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0036218
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCOC(=O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3
> <INCHI_KEY>
TZXWLJYLYILFGM-UHFFFAOYSA-N
> <FORMULA>
C15H30O2
> <MOLECULAR_WEIGHT>
242.3975
> <EXACT_MASS>
242.224580204
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
31.961548764023554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
heptyl octanoate
> <ALOGPS_LOGP>
6.09
> <JCHEM_LOGP>
5.503532523333334
> <ALOGPS_LOGS>
-5.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874423964
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
72.72129999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid heptyl ester
> <JCHEM_VEBER_RULE>
0
$$$$