Mrv0541 05061305422D
12 11 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 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
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 3.1895 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
8 7 2 0 0 0 0
10 9 1 0 0 0 0
11 2 1 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031065
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C\C(C)CCO
> <INCHI_IDENTIFIER>
InChI=1S/C11H22O/c1-3-4-5-6-7-8-11(2)9-10-12/h7-8,11-12H,3-6,9-10H2,1-2H3/b8-7+
> <INCHI_KEY>
JDCKKTBNCHNHRR-BQYQJAHWSA-N
> <FORMULA>
C11H22O
> <MOLECULAR_WEIGHT>
170.2918
> <EXACT_MASS>
170.167065326
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
22.432788796577704
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E)-3-methyldec-4-en-1-ol
> <ALOGPS_LOGP>
4.27
> <JCHEM_LOGP>
3.3978313756666667
> <ALOGPS_LOGS>
-3.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210693927570826
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8318424760805199
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
55.4061
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4E)-3-methyldec-4-en-1-ol
> <JCHEM_VEBER_RULE>
1
$$$$