Mrv0541 05061310012D
11 10 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
-2.1730 -0.9059 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
-0.7441 -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
-0.0296 -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
-2.1730 -1.7309 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
4 1 1 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
9 2 1 0 0 0 0
9 4 1 0 0 0 0
9 6 1 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
11 8 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037806
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)CCCC(C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-4-9(2)6-5-7-10(3)8-11/h8-10H,4-7H2,1-3H3
> <INCHI_KEY>
CBOBADCVMLMQRW-UHFFFAOYSA-N
> <FORMULA>
C10H20O
> <MOLECULAR_WEIGHT>
156.2652
> <EXACT_MASS>
156.151415262
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
19.985545393514126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6-dimethyloctanal
> <ALOGPS_LOGP>
3.87
> <JCHEM_LOGP>
3.37142258
> <ALOGPS_LOGS>
-4.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07184613223203
> <JCHEM_PKA_STRONGEST_BASIC>
-7.014270722238421
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
48.4733
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyloctanal
> <JCHEM_VEBER_RULE>
1
$$$$