2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate

• ChemBase ID: 187856
• Molecular Formular: C18H18O3
• Molecular Mass: 282.33372
• Monoisotopic Mass: 282.12559444
• SMILES: c1(c(=O)c(cc(cc1C)C)C)OC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1c(C)cc(cc(c1=O)C)C
• InChI: InChI=1S/C18H18O3/c1-11-5-7-15(8-6-11)18(20)21-17-14(4)10-12(2)9-13(3)16(17)19/h5-10H,1-4H3
• InChIKey: IRNQUTRIDKTKLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate
• IUPAC Traditional name: 2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164243766
• PubChem CID: 933586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4481926
• LogD (pH = 7.4): 4.4481926
• Log P: 4.4481926
• Molar Refractivity: 85.9033 cm^3
• Polarizability: 31.70745 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds