1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate

• ChemBase ID: 110982
• Molecular Formular: C13H20O8
• Molecular Mass: 304.2931
• Monoisotopic Mass: 304.1158176
• SMILES: COC(=O)CC(CC(=O)OC)(CC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(CC(=O)OC)(CC(=O)OC)CC(=O)OC
• InChI: InChI=1S/C13H20O8/c1-18-9(14)5-13(6-10(15)19-2,7-11(16)20-3)8-12(17)21-4/h5-8H2,1-4H3
• InChIKey: DFEUPNHLWHFZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate
• IUPAC Traditional name: 1,5-dimethyl 3,3-bis(2-methoxy-2-oxoethyl)pentanedioate
• Synonyms: PENTAERYTHRITOL TETRAACETATE

Database IDs

• CAS Number: 597-71-7
• EC Number: 209-907-8
• PubChem SID: 162096585
• PubChem CID: 2735113

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5346181
• LogD (pH = 7.4): -0.5346181
• Log P: -0.5346181
• Molar Refractivity: 68.7709 cm^3
• Polarizability: 27.978525 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RZ2600000

DETAILS

MP Biomedicals - 05217310

MP Biomedicals Rare Chemical collection