Molecule

ID:74155

General Information

Structure

Molecular Formula

C₉H₁₈O₂

Molecular Mass

158.23802

Exact Mass

158.13067982

Charge

0

InChI

InChI=1S/C9H18O2/c1-8(2,3)7(10)11-9(4,5)6/h1-6H3

InChIKey

VXHFNALHLRWIIU-UHFFFAOYSA-N

Canonic Smiles

O=C(C(C)(C)C)OC(C)(C)C

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.7760444

LogD (pH = 7.4)

2.7760444

Log P

2.7760444

Molar Refractivity

44.9208

Polarizability

18.069265

Polar Surface Area

26.3

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity