2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate

• ChemBase ID: 110764
• Molecular Formular: C23H44O4
• Molecular Mass: 384.59306
• Monoisotopic Mass: 384.32395989
• SMILES: CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)(C)C
• InChI: InChI=1S/C23H44O4/c1-5-7-9-11-13-15-17-21(24)26-19-23(3,4)20-27-22(25)18-16-14-12-10-8-6-2/h5-20H2,1-4H3
• InChIKey: AHSZBZTYLKTYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate
• IUPAC Traditional name: 2,2-dimethyl-3-(nonanoyloxy)propyl nonanoate
• Synonyms: NEOPENTYL GLYCOL DIPELARGONATE

Database IDs

• PubChem SID: 162106392
• PubChem CID: 85132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4411025
• LogD (pH = 7.4): 7.4411025
• Log P: 7.4411025
• Molar Refractivity: 110.9471 cm^3
• Polarizability: 44.61877 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216232

MP Biomedicals Rare Chemical collection