methyl 8-methoxy-6-oxo(5,5,7,7-2H4)octanoate

• ChemBase ID: 173084
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: C(CC(=O)CCCCC(=O)OC)OC
• Canonical SMILES: COCCC(=O)CCCCC(=O)OC
• InChI: InChI=1S/C10H18O4/c1-13-8-7-9(11)5-3-4-6-10(12)14-2/h3-8H2,1-2H3
• InChIKey: IUHDCPZSTJMEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methoxy-6-oxo(5,5,7,7-^2H₄)octanoate
• IUPAC Traditional name: methyl 8-methoxy-6-oxo(5,5,7,7-^2H₄)octanoate
• Synonyms: 8-Methoxy-6-oxo-octanoic Acid Methyl Ester-d4

Database IDs

• PubChem SID: 164228994
• PubChem CID: 71750126

CALCULATED PROPERTIES

• Acid pKa: 18.71333
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0290651
• LogD (pH = 7.4): 1.0290651
• Log P: 1.0290651
• Molar Refractivity: 52.212 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M265237

Used in the synthesis of Lipoic Acid.