4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid

• ChemBase ID: 128845
• Molecular Formular: C23H28O2
• Molecular Mass: 336.46722
• Monoisotopic Mass: 336.20893014
• SMILES: O=C(O)c1ccc(cc1)/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C
• Canonical SMILES: C/C(=C\C=C\c1ccc(cc1)C(=O)O)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C23H28O2/c1-17(10-15-21-18(2)8-6-16-23(21,3)4)7-5-9-19-11-13-20(14-12-19)22(24)25/h5,7,9-15H,6,8,16H2,1-4H3,(H,24,25)
• InChIKey: YRNAHKPMDMVFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid
• IUPAC Traditional name: 4-[4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]benzoic acid
• Synonyms: Pelretin

Database IDs

• CAS Number: 91587-01-8
• PubChem SID: 162223149
• PubChem CID: 6435504
• CHEMBL: 39861
• Chemspider ID: 4940263
• KEGG ID: D05402
• Unique Ingredient Identifier: H9MC68UEZ9
• Wikipedia Title: Pelretin

CALCULATED PROPERTIES

• Acid pKa: 4.1249475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6884184
• LogD (pH = 7.4): 2.9952834
• Log P: 6.0783744
• Molar Refractivity: 108.8993 cm^3
• Polarizability: 40.54765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Topical
• Legal Status: Over-the-counter