Mrv1652305271900312D
10 9 0 0 0 0 999 V2000
-2.3212 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -1.1607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 0.0767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1778 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2511 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9655 -0.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6800 -1.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
4 5 2 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
1 3 2 0 0 0 0
2 1 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004552
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
> <INCHI_KEY>
CWMPPVPFLSZGCY-VOTSOKGWSA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.1956
> <EXACT_MASS>
142.099379692
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
16.445373502992382
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-oct-2-enoic acid
> <ALOGPS_LOGP>
3.01
> <JCHEM_LOGP>
2.6978569473333334
> <ALOGPS_LOGS>
-2.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.252182202336849
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
41.3689
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trans-2-octenoic acid
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB004552
> <GENERIC_NAME>
Oct-trans-2-enoic acid
$$$$