Mrv0541 05061306332D          

 15 14  0  0  0  0            999 V2000
    7.5868   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010440

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCOC(CCCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3

> <INCHI_KEY>
LDJYPEMHNQONGS-UHFFFAOYSA-N

> <FORMULA>
C13H28O2

> <MOLECULAR_WEIGHT>
216.3602

> <EXACT_MASS>
216.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.407404528413508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1-dibutoxypentane

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.59101624

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0158985863096905

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
65.12580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dibutoxypentane

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010440

> <GENERIC_NAME>
Valeraldehyde dibutyl acetal

$$$$