3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid

• ChemBase ID: 305148
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: c1cc(c(cc1C(=O)O)C/C=C(/CCC=C(C)C)\C)OC
• Canonical SMILES: COc1ccc(cc1C/C=C(/CCC=C(C)C)\C)C(=O)O
• InChI: InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+
• InChIKey: IHSAYXMNBDVWDA-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-methoxybenzoic acid
• Synonyms: 3-Geranyl-4-methoxybenzoic acid

Database IDs

• CAS Number: 246266-38-6

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.3347354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6693344
• LogD (pH = 7.4): 1.9240052
• Log P: 4.8614388
• Molar Refractivity: 87.8228 cm^3
• Polarizability: 33.10195 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Apperance: Powder