Mrv0541 05061311192D          

 13 13  0  0  0  0            999 V2000
   -0.2691    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439    4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109    3.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714    4.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019298

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCC1OCC(CO)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3

> <INCHI_KEY>
TYRXGKKCQUIWGI-UHFFFAOYSA-N

> <FORMULA>
C10H20O3

> <MOLECULAR_WEIGHT>
188.264

> <EXACT_MASS>
188.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.368533278137058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-hexyl-1,3-dioxolan-4-yl)methanol

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
2.0304956553333335

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.597049321788834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975050626649563

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
50.57410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hexyl-1,3-dioxolan-4-yl)methanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019298

> <GENERIC_NAME>
2-Hexyl-1,3-dioxolane-4-methanol

$$$$