Mrv0541 02241209332D          

  8  7  0  0  0  0            999 V2000
   -0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034438

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4-

> <INCHI_KEY>
KZUFTCBJDQXWOJ-PLNGDYQASA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.081141090439132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-hept-4-en-2-ol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.7491126439999993

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.636880856506277

> <JCHEM_PKA_STRONGEST_BASIC>
-1.645428313364154

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
36.872299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-hept-4-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(2R,4Z)-4-Hepten-2-ol

> <CAS>
124753-74-8

> <SYNONYMS>
(2S,4Z)-4-Hepten-2-ol

$$$$