Molecule

ID:61601

General Information

Structure

Molecular Formula

C₈H₁₈O₃

Molecular Mass

162.22672

Exact Mass

162.12559444

Charge

0

InChI

InChI=1S/C8H18O3/c9-5-1-3-7-11-8-4-2-6-10/h9-10H,1-8H2

InChIKey

LYKRIFJRHXXXDZ-UHFFFAOYSA-N

Canonic Smiles

OCCCCOCCCCO

Isomeric Smiles

O(CCCCO)CCCCO

Calculated Properties

JChem

Acid pKa

15.669716

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.10100977

LogD (pH = 7.4)

-0.10100977

Log P

-0.10100977

Molar Refractivity

44.6171

Polarizability

17.41344

Polar Surface Area

49.69

Rotatable Bonds

8

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