3-oxopentadecanoic acid

• ChemBase ID: 3666
• Molecular Formular: C15H28O3
• Molecular Mass: 256.38102
• Monoisotopic Mass: 256.20384476
• SMILES: C(=O)(CC(=O)CCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCC(=O)CC(=O)O
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxopentadecanoic acid
• IUPAC Traditional name: 3-oxopentadecanoic acid
• Synonyms: 3-Oxo-Pentadecanoic Acid

Database IDs

• PubChem SID: 160967104; 46507658
• PubChem CID: 4476947

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 cm^3
• Polarizability: 28.938892 Å^3
• Polar Surface Area: 54.37 Å^2
• 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

DETAILS

DrugBank - DB04039

Drug information: experimental