4-methyl-6-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2H-pyran-2-one

• ChemBase ID: 171717
• Molecular Formular: C20H26O2
• Molecular Mass: 298.41924
• Monoisotopic Mass: 298.19328007
• SMILES: C1CCC(=C(C1(C)C)/C=C/C(=C/c1oc(=O)cc(c1)C)/C)C
• Canonical SMILES: C/C(=C\c1cc(C)cc(=O)o1)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C20H26O2/c1-14(11-17-12-15(2)13-19(21)22-17)8-9-18-16(3)7-6-10-20(18,4)5/h8-9,11-13H,6-7,10H2,1-5H3/b9-8+,14-11+
• InChIKey: IDONGASDKGNTSU-HUKVCQRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2H-pyran-2-one
• IUPAC Traditional name: 4-methyl-6-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]pyran-2-one
• Synonyms: (E,E)-4-Methyl-6-[2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl]-2H-pyran-2-one; (E,E)-6-α-Ionylidene-4-methylpyran-2-one

Database IDs

• CAS Number: 87424-83-7
• PubChem SID: 164227627
• PubChem CID: 5812015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.749526
• LogD (pH = 7.4): 4.749526
• Log P: 4.749526
• Molar Refractivity: 96.1909 cm^3
• Polarizability: 35.69937 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I735300

Intermediate in the preparation of Retinoic Acid derivatives.