13-(cyclopent-2-en-1-yl)tridecanoic acid

• ChemBase ID: 112169
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: OC(=O)CCCCCCCCCCCCC1CCC=C1
• Canonical SMILES: OC(=O)CCCCCCCCCCCCC1C=CCC1
• InChI: InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)
• InChIKey: XMVQWNRDPAAMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-(cyclopent-2-en-1-yl)tridecanoic acid
• IUPAC Traditional name: chaulmoogric acid
• Synonyms: CHAULMOOGRIC ACID

Database IDs

• CAS Number: 29106-32-9
• EC Number: 249-440-7
• PubChem SID: 162098139
• PubChem CID: 72853

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5067177
• LogD (pH = 7.4): 3.7475824
• Log P: 6.162523
• Molar Refractivity: 85.5476 cm^3
• Polarizability: 33.430454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 33°C

Safety Information

• RTECS: GY6340000

DETAILS

MP Biomedicals - 05222804

MP Biomedicals Rare Chemical collection