Mrv1652304102100542D
13 12 0 0 0 0 999 V2000
4.9500 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340637
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCC=CCC=CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,12,13)
> <INCHI_KEY>
ZSTLNBTYLROGQI-UHFFFAOYSA-N
> <FORMULA>
C11H18O2
> <MOLECULAR_WEIGHT>
182.263
> <EXACT_MASS>
182.13067982
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
22.056610000517082
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
undeca-4,7-dienoic acid
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
3.3098961393333335
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639747678714
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
56.3118
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
undeca-4,7-dienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$