Mrv0541 02241201182D
14 13 0 0 0 0 999 V2000
9.2913 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0057 -6.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7202 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4347 -6.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1491 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8636 -6.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5781 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2926 -6.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0071 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7215 -6.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0071 -5.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5768 -6.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8623 -6.3422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1478 -6.7547 0.0000 C 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 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
11 9 1 0 0 0 0
1 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027876
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCC\C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
> <INCHI_KEY>
PAWGRNGPMLVJQH-ZHACJKMWSA-N
> <FORMULA>
C12H22O2
> <MOLECULAR_WEIGHT>
198.3019
> <EXACT_MASS>
198.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
25.211604314993327
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-dodec-2-enoic acid
> <ALOGPS_LOGP>
5.02
> <JCHEM_LOGP>
4.4761316073333335
> <ALOGPS_LOGS>
-4.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
59.77289999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.87e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trans-2-dodecenoic acid
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB027876
> <GENERIC_NAME>
trans-Dodec-2-enoic acid
$$$$