octadec-6-ynoic acid

• ChemBase ID: 129707
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCCCCCCCCCC#CCCCCC(=O)O
• Canonical SMILES: CCCCCCCCCCCC#CCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-11,14-17H2,1H3,(H,19,20)
• InChIKey: GVZXZHWIIXHZOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadec-6-ynoic acid
• IUPAC Traditional name: tariric acid
• Synonyms: 6-octadecynoic acid; Tariric acid

Database IDs

• CAS Number: 544-74-1
• PubChem SID: 162223996
• PubChem CID: 235711
• Wikipedia Title: Tariric_acid

CALCULATED PROPERTIES

• Acid pKa: 4.5601487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7444735
• LogD (pH = 7.4): 3.9707024
• Log P: 6.730427
• Molar Refractivity: 85.647 cm^3
• Polarizability: 33.30096 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false