3-ethyl-7,7-dimethyl-2-propyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione

• ChemBase ID: 181184
• Molecular Formular: C16H22O3
• Molecular Mass: 262.34408
• Monoisotopic Mass: 262.15689456
• SMILES: c12c(=O)c(c(oc1CC(CC2=O)(C)C)CCC)CC
• Canonical SMILES: CCCc1oc2CC(C)(C)CC(=O)c2c(=O)c1CC
• InChI: InChI=1S/C16H22O3/c1-5-7-12-10(6-2)15(18)14-11(17)8-16(3,4)9-13(14)19-12/h5-9H2,1-4H3
• InChIKey: CBKHXRZAUJRXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-7,7-dimethyl-2-propyl-5,6,7,8-tetrahydro-4H-chromene-4,5-dione
• IUPAC Traditional name: 3-ethyl-7,7-dimethyl-2-propyl-6,8-dihydrochromene-4,5-dione

Database IDs

• PubChem SID: 164237094
• PubChem CID: 759610

CALCULATED PROPERTIES

• Acid pKa: 19.570166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6212337
• LogD (pH = 7.4): 3.6212337
• Log P: 3.6212337
• Molar Refractivity: 77.0536 cm^3
• Polarizability: 29.094395 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds