Mrv0541 05061309402D
11 10 0 0 0 0 999 V2000
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 5 1 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0037268
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC(C)CCC
> <INCHI_IDENTIFIER>
InChI=1S/C11H24/c1-4-6-7-8-10-11(3)9-5-2/h11H,4-10H2,1-3H3
> <INCHI_KEY>
DVWZNKLWPILULD-UHFFFAOYSA-N
> <FORMULA>
C11H24
> <MOLECULAR_WEIGHT>
156.3083
> <EXACT_MASS>
156.187800768
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
22.30534986211096
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyldecane
> <ALOGPS_LOGP>
6.15
> <JCHEM_LOGP>
5.196431649000001
> <ALOGPS_LOGS>
-5.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
52.3608
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.58e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
decane, 4-methyl-
> <JCHEM_VEBER_RULE>
1
$$$$