2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

• ChemBase ID: 181445
• Molecular Formular: C25H34O3
• Molecular Mass: 382.53566
• Monoisotopic Mass: 382.25079495
• SMILES: c1(c(c(c(cc1C)OC)C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(C)C)/C)/C
• Canonical SMILES: COc1cc(C)c(c(c1C)C)/C=C/C(=C/C=C/C(=C/C(=O)OCC(C)C)/C)/C
• InChI: InChI=1S/C25H34O3/c1-17(2)16-28-25(26)14-19(4)11-9-10-18(3)12-13-23-20(5)15-24(27-8)22(7)21(23)6/h9-15,17H,16H2,1-8H3/b11-9+,13-12+,18-10+,19-14+
• InChIKey: FDHOVEHEYUXOMX-GROAWRNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• IUPAC Traditional name: 2-methylpropyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

Database IDs

• PubChem SID: 164237355
• PubChem CID: 5912484

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.2105794
• LogD (pH = 7.4): 7.2105794
• Log P: 7.2105794
• Molar Refractivity: 122.6798 cm^3
• Polarizability: 45.673946 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds