Mrv0541 02241216052D          

 10  9  0  0  0  0            999 V2000
   -1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7421   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1445    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005421

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCCC(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3

> <INCHI_KEY>
GUIBQTSZYLPXBH-UHFFFAOYSA-N

> <FORMULA>
C9H18O

> <MOLECULAR_WEIGHT>
142.2386

> <EXACT_MASS>
142.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.137510627769853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylhept-6-en-1-ol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.443374052666667

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41831651237678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.741028357486396

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.7356

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethylhept-6-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,6-DIMETHYL-6-HEPTEN-1-OL

> <CAS>
40326-01-0

> <SYNONYMS>
(±)-2,6-Dimethyl-6-hepten-1-ol

$$$$