5-methoxy-6-(methoxymethoxy)-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 167542
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1(c(cc2c(c1)C(=O)CC2)OC)OCOC
• Canonical SMILES: COCOc1cc2C(=O)CCc2cc1OC
• InChI: InChI=1S/C12H14O4/c1-14-7-16-12-6-9-8(3-4-10(9)13)5-11(12)15-2/h5-6H,3-4,7H2,1-2H3
• InChIKey: TYEJHZHKEZIBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-6-(methoxymethoxy)-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 5-methoxy-6-(methoxymethoxy)-2,3-dihydroinden-1-one
• Synonyms: 2,3-Dihydro-5-methoxy-6-(methoxymethoxy)-1H-inden-1-one

Database IDs

• CAS Number: 146827-11-4
• PubChem SID: 162261675
• PubChem CID: 19021689

CALCULATED PROPERTIES

• Acid pKa: 16.231062
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5843389
• LogD (pH = 7.4): 1.5843389
• Log P: 1.5843389
• Molar Refractivity: 58.5051 cm^3
• Polarizability: 22.766893 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol

Safety Information

• Storage Condition: Refrigerator