Mrv0541 05061307332D
21 20 0 0 0 0 999 V2000
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012332
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCC(=O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
> <INCHI_KEY>
UIROXHXJKJUFSV-UHFFFAOYSA-N
> <FORMULA>
C18H34O3
> <MOLECULAR_WEIGHT>
298.4608
> <EXACT_MASS>
298.250794954
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
38.30441033954285
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-oxooctadecanoic acid
> <ALOGPS_LOGP>
6.13
> <JCHEM_LOGP>
5.966502382333333
> <ALOGPS_LOGS>
-5.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5502748486295
> <JCHEM_PKA_STRONGEST_BASIC>
-7.347242396173273
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
86.92699999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-keto stearic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012332
> <GENERIC_NAME>
5-Oxooctadecanoic acid
$$$$