methyl 2-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase ID: 197107
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCCC)C)CC(=O)OC
• Canonical SMILES: CCCCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C18H22O5/c1-5-6-9-22-15-8-7-13-11(2)14(10-16(19)21-4)18(20)23-17(13)12(15)3/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: BJGHKKCLGVDUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(7-butoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC Traditional name: methyl 2-(7-butoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate

Database IDs

• PubChem SID: 164253017
• PubChem CID: 1750382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4281747
• LogD (pH = 7.4): 3.4281747
• Log P: 3.4281747
• Molar Refractivity: 86.6012 cm^3
• Polarizability: 33.650375 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds