Mrv0541 05061306042D
10 9 0 0 0 0 999 V2000
-3.6020 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4586 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7441 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0296 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3993 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 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
9 2 1 0 0 0 0
9 7 1 0 0 0 0
9 8 1 0 0 0 0
10 8 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031684
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC(C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3
> <INCHI_KEY>
ZKPFRIDJMMOODR-UHFFFAOYSA-N
> <FORMULA>
C9H18O
> <MOLECULAR_WEIGHT>
142.2386
> <EXACT_MASS>
142.135765198
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.28039453373055
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyloctanal
> <ALOGPS_LOGP>
3.43
> <JCHEM_LOGP>
3.084403483666667
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07506216742676
> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270694528455
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
43.9247
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.32e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
octanal, 2-methyl-
> <JCHEM_VEBER_RULE>
1
$$$$