5,6-dimethoxy-3,3-dimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 291933
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: COc1c(OC)cc2c(c1)C(=O)CC2(C)C
• Canonical SMILES: COc1cc2c(cc1OC)C(=O)CC2(C)C
• InChI: InChI=1S/C13H16O3/c1-13(2)7-10(14)8-5-11(15-3)12(16-4)6-9(8)13/h5-6H,7H2,1-4H3
• InChIKey: KYEDLQFODOWDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-3,3-dimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5,6-dimethoxy-3,3-dimethyl-2H-inden-1-one
• Synonyms: 5,6-Dimethoxy-3,3-dimethyl-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 4136-26-9
• MDL Number: MFCD18072919
• PubChem SID: 180677464
• PubChem CID: 138129

CALCULATED PROPERTIES

• Acid pKa: 17.292522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1082797
• LogD (pH = 7.4): 2.1082797
• Log P: 2.1082797
• Molar Refractivity: 61.6758 cm^3
• Polarizability: 23.89157 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%