4-methyl-8-propanoyl-7-propoxy-2H-chromen-2-one

• ChemBase ID: 189249
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12c(C(=O)CC)c(ccc1c(cc(=O)o2)C)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1C(=O)CC)oc(=O)cc2C
• InChI: InChI=1S/C16H18O4/c1-4-8-19-13-7-6-11-10(3)9-14(18)20-16(11)15(13)12(17)5-2/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: ASCNKOWKMNWARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-8-propanoyl-7-propoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-8-propanoyl-7-propoxychromen-2-one

Database IDs

• PubChem SID: 164245159
• PubChem CID: 1789599

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.0625966
• Log P: 3.0625966
• Molar Refractivity: 76.5961 cm^3
• Polarizability: 29.322802 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.531421
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0625966

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds