Molecule

ID:76550

General Information

Structure

Molecular Formula

C₁₁H₂₄O₂

Molecular Mass

188.30706

Exact Mass

188.17763001

Charge

0

InChI

InChI=1S/C11H24O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h10,12H,5-9H2,1-4H3

InChIKey

HAGATCKFXSBCCQ-UHFFFAOYSA-N

Canonic Smiles

OCCC(CCCC(OC)(C)C)C

Isomeric Smiles

O(C(CCCC(CCO)C)(C)C)C

Calculated Properties

JChem

Acid pKa

17.109798

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.3296466

LogD (pH = 7.4)

2.3296466

Log P

2.3296466

Molar Refractivity

56.2234

Polarizability

22.300985

Polar Surface Area

29.46

Rotatable Bonds

7

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