12-oxododec-10-enoic acid

• ChemBase ID: 129964
• Molecular Formular: C12H20O3
• Molecular Mass: 212.2854
• Monoisotopic Mass: 212.1412445
• SMILES: O=C/C=C/CCCCCCCCC(=O)O
• Canonical SMILES: O=C/C=C/CCCCCCCCC(=O)O
• InChI: InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)
• InChIKey: INMKWUNQKOWGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-oxododec-10-enoic acid
• IUPAC Traditional name: 12-oxododec-10-enoic acid
• Synonyms: Delta(10)-ODA; Traumatin

Database IDs

• CAS Number: 65410-38-0
• PubChem SID: 162224250
• PubChem CID: 5312889
• CHEBI ID: 19144
• Chemspider ID: 4472314
• Wikipedia Title: Traumatin

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3942778
• LogD (pH = 7.4): 0.6462467
• Log P: 2.9972737
• Molar Refractivity: 60.5129 cm^3
• Polarizability: 23.177843 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true