3-(decanoyloxy)-2,2-dimethylpropyl decanoate

• ChemBase ID: 110517
• Molecular Formular: C25H48O4
• Molecular Mass: 412.64622
• Monoisotopic Mass: 412.35526002
• SMILES: CCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)(C)C
• InChI: InChI=1S/C25H48O4/c1-5-7-9-11-13-15-17-19-23(26)28-21-25(3,4)22-29-24(27)20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3
• InChIKey: BJDAUCLANVMIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(decanoyloxy)-2,2-dimethylpropyl decanoate
• IUPAC Traditional name: 3-(decanoyloxy)-2,2-dimethylpropyl decanoate
• Synonyms: NEOPENTYL GLYCOL DICAPRATE

Database IDs

• CAS Number: 27841-06-1
• PubChem SID: 162095815
• PubChem CID: 119729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.330239
• LogD (pH = 7.4): 8.330239
• Log P: 8.330239
• Molar Refractivity: 120.1491 cm^3
• Polarizability: 48.304363 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215365

MP Biomedicals Rare Chemical collection