Mrv2104 11162214402D          

  7  6  0  0  0  0            999 V2000
    1.6831   -3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -4.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -4.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276   -4.6858    0.0000 H   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  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002521

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3

> <INCHI_KEY>
YGHRJJRRZDOVPD-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.982284480357858e-19

> <JCHEM_AVERAGE_POLARIZABILITY>
10.120844775362862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanal

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.0501616416666666

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.302571478581456

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950085545908737

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
25.4948

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isovaleraldehyde

> <JCHEM_VEBER_RULE>
1

$$$$