3-(dodecanoyloxy)-2,2-dimethylpropyl dodecanoate

• ChemBase ID: 110756
• Molecular Formular: C29H56O4
• Molecular Mass: 468.75254
• Monoisotopic Mass: 468.41786027
• SMILES: CCCCCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)(C)C
• InChI: InChI=1S/C29H56O4/c1-5-7-9-11-13-15-17-19-21-23-27(30)32-25-29(3,4)26-33-28(31)24-22-20-18-16-14-12-10-8-6-2/h5-26H2,1-4H3
• InChIKey: AICVNPFGQRNUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dodecanoyloxy)-2,2-dimethylpropyl dodecanoate
• IUPAC Traditional name: 3-(dodecanoyloxy)-2,2-dimethylpropyl dodecanoate
• Synonyms: NEOPENTYL GLYCOL DILAURATE

Database IDs

• CAS Number: 10525-39-0
• PubChem SID: 162096938
• PubChem CID: 82701

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.108514
• LogD (pH = 7.4): 10.108514
• Log P: 10.108514
• Molar Refractivity: 138.5531 cm^3
• Polarizability: 55.678658 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05216212

MP Biomedicals Rare Chemical collection