2-hydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoic acid

• ChemBase ID: 69771
• Molecular Formular: C22H34O3
• Molecular Mass: 346.50356
• Monoisotopic Mass: 346.25079495
• SMILES: C(=O)(c1c(cccc1CCCCCCC/C=C\CCCCCC)O)O
• Canonical SMILES: CCCCCC/C=C\CCCCCCCc1cccc(c1C(=O)O)O
• InChI: InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7-
• InChIKey: YXHVCZZLWZYHSA-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-6-[(8Z)-pentadec-8-en-1-yl]benzoic acid
• IUPAC Traditional name: ginkgolic acid
• Synonyms: Ginkgolic acid I

Database IDs

• CAS Number: 22910-60-7
• PubChem SID: 162035496
• PubChem CID: 5281858

CALCULATED PROPERTIES

• Acid pKa: 2.6407335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.576968
• LogD (pH = 7.4): 4.8481092
• Log P: 8.352724
• Molar Refractivity: 105.8669 cm^3
• Polarizability: 40.572037 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%