7-hydroxy-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one

• ChemBase ID: 189169
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(C)C
• Canonical SMILES: CC(CCc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C15H18O3/c1-9(2)4-6-13-10(3)12-7-5-11(16)8-14(12)18-15(13)17/h5,7-9,16H,4,6H2,1-3H3
• InChIKey: AHPCHBRKGPANTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-3-(3-methylbutyl)-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-4-methyl-3-(3-methylbutyl)chromen-2-one

Database IDs

• PubChem SID: 164245079
• PubChem CID: 5412878

CALCULATED PROPERTIES

• Acid pKa: 7.7764454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7931871
• LogD (pH = 7.4): 3.6442363
• Log P: 3.7954645
• Molar Refractivity: 70.5202 cm^3
• Polarizability: 27.347551 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds