pentadec-6-enoic acid

• ChemBase ID: 129380
• Molecular Formular: C15H28O2
• Molecular Mass: 240.38162
• Monoisotopic Mass: 240.20893014
• SMILES: O=C(O)CCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCC(=O)O
• InChI: InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h9-10H,2-8,11-14H2,1H3,(H,16,17)
• InChIKey: VQDOIVGYJXZOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentadec-6-enoic acid
• IUPAC Traditional name: 6-pentadecenoic acid
• Synonyms: cis-6-Hexadecenoic acid; 16:1ω10; Sapienic acid

Database IDs

• CAS Number: 17004-51-2
• PubChem SID: 162223674
• PubChem CID: 5312419; 5312702
• Chemspider ID: 4471844
• Wikipedia Title: Sapienic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.8858213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.741928
• LogD (pH = 7.4): 2.9746113
• Log P: 5.4500923
• Molar Refractivity: 73.5992 cm^3
• Polarizability: 28.631071 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false