icos-13-enoic acid

• ChemBase ID: 128831
• Molecular Formular: C20H38O2
• Molecular Mass: 310.51452
• Monoisotopic Mass: 310.28718046
• SMILES: O=C(O)CCCCCCCCCCC/C=C/CCCCCC
• Canonical SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-8H,2-6,9-19H2,1H3,(H,21,22)
• InChIKey: URXZXNYJPAJJOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: icos-13-enoic acid
• IUPAC Traditional name: paullinic acid
• Synonyms: Eicos-13-enoic acid; cis-13-Eicosenoic acid; (Z)-Icos-13-enoic acid; Paullinic acid

Database IDs

• CAS Number: 17735-94-3
• PubChem SID: 162223135
• PubChem CID: 5312517; 5312518
• Chemspider ID: 4471943
• Wikipedia Title: Paullinic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.0171304
• LogD (pH = 7.4): 5.257995
• Log P: 7.672936
• Molar Refractivity: 96.6042 cm^3
• Polarizability: 37.85601 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false