Molecule

ID:3666

General Information

Structure

MolImage

Molecular Formula

C₁₅H₂₈O₃

Molecular Mass

256.38102

Exact Mass

256.20384476

Charge

0

InChI

InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)

InChIKey

CJTNJZWHYGHVCD-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCCCC(=O)CC(=O)O

Isomeric Smiles

C(=O)(CC(=O)CCCCCCCCCCCC)O

Calculated Properties

JChem

Acid pKa

4.442108

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

4.0518656

LogD (pH = 7.4)

2.2895412

Log P

5.1447306

Molar Refractivity

73.1758

Polarizability

28.938892

Polar Surface Area

54.37

Rotatable Bonds

13

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

5.06

LOG S

-5.08

Solubility (Water)

2.11e-03 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