7-(2-octylcycloprop-1-en-1-yl)heptanoic acid

• ChemBase ID: 128194
• Molecular Formular: C18H32O2
• Molecular Mass: 280.44548
• Monoisotopic Mass: 280.24023026
• SMILES: CCCCCCCCC1=C(C1)CCCCCCC(=O)O
• Canonical SMILES: CCCCCCCCC1=C(C1)CCCCCCC(=O)O
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h2-15H2,1H3,(H,19,20)
• InChIKey: HPSSZFFAYWBIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-octylcycloprop-1-en-1-yl)heptanoic acid
• IUPAC Traditional name: malvalic acid
• Synonyms: Malvalic acid

Database IDs

• CAS Number: 503-05-9
• PubChem SID: 162222505
• PubChem CID: 10416
• Wikipedia Title: Malvalic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.754163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1008215
• LogD (pH = 7.4): 3.324198
• Log P: 5.917658
• Molar Refractivity: 84.962 cm^3
• Polarizability: 33.430454 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false