Mrv0541 05061309362D          

 14 15  0  0  0  0            999 V2000
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006036

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C1OCC(C)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

> <INCHI_KEY>
KHLVXMUGPANNQD-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.051478461039842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-(1-phenylethyl)-1,3-dioxolane

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.9122584939999996

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047240586843392

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
55.137800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(1-phenylethyl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
HYDRATROPIC ALDEHYDE PROPYLENE GLYCOL ACETAL

> <CAS>
67634-23-5

> <SYNONYMS>
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI

$$$$