Mrv1572004251600462D          

 17 17  0  0  0  0            999 V2000
   -4.2459   -2.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6351   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -1.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005160

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C1OCC(CO)O1)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-10(2)5-4-6-11(3)7-13-15-9-12(8-14)16-13/h5,7,12-14H,4,6,8-9H2,1-3H3/b11-7+

> <INCHI_KEY>
PARQKBHRABMRKU-YRNVUSSQSA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.76797383978779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-1,3-dioxolan-4-yl}methanol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.6225524763333343

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596398628302058

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975335239980679

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
65.70790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]-1,3-dioxolan-4-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
CITRAL GLYCERYL ACETAL

> <CAS>
5694-82-6

$$$$