5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol

• ChemBase ID: 304399
• Molecular Formular: C23H38O2
• Molecular Mass: 346.54662
• Monoisotopic Mass: 346.28718046
• SMILES: C(CCCc1cc(cc(c1)O)O)CCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCc1cc(O)cc(c1)O
• InChI: InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h9-10,18-20,24-25H,2-8,11-17H2,1H3/b10-9-
• InChIKey: DQSWQRFGZIJUCI-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-[(8Z)-heptadec-8-en-1-yl]benzene-1,3-diol
• Synonyms: 5-(8-Heptadecenyl)-1,3-benzenediol; 5-(Z-heptadec-8-enyl) resorcinol

Database IDs

• CAS Number: 52483-19-9

CALCULATED PROPERTIES

• Acid pKa: 9.359033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 8.630653
• LogD (pH = 7.4): 8.625994
• Log P: 8.630713
• Molar Refractivity: 109.7936 cm^3
• Polarizability: 42.573814 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder / Solid