Molecule

ID:3365

General Information

Structure

Molecular Formula

C₈H₁₆O₂

Molecular Mass

144.21144

Exact Mass

144.11502975

Charge

0

InChI

InChI=1S/C8H16O2/c1-4-7(9)5-6-8(2,3)10/h10H,4-6H2,1-3H3

InChIKey

FGPMBONEKHYAHO-UHFFFAOYSA-N

Canonic Smiles

CCC(=O)CCC(O)(C)C

Isomeric Smiles

CCC(=O)CCC(C)(C)O

Calculated Properties

JChem

Acid pKa

15.378635

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2123933

LogD (pH = 7.4)

1.2123933

Log P

1.2123933

Molar Refractivity

41.0353

Polarizability

16.156828

Polar Surface Area

37.3

Rotatable Bonds

4

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

0.91

LOG S

-1.03

Solubility (Water)

1.35e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity