1-{[1-(nonanoyloxy)propan-2-yl]oxy}propan-2-yl nonanoate

• ChemBase ID: 109973
• Molecular Formular: C24H46O5
• Molecular Mass: 414.61904
• Monoisotopic Mass: 414.33452457
• SMILES: CCCCCCCCC(=O)OCC(C)OCC(C)OC(=O)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)OCC(OCC(OC(=O)CCCCCCCC)C)C
• InChI: InChI=1S/C24H46O5/c1-5-7-9-11-13-15-17-23(25)28-19-21(3)27-20-22(4)29-24(26)18-16-14-12-10-8-6-2/h21-22H,5-20H2,1-4H3
• InChIKey: FJSNTQXNQNSZJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(nonanoyloxy)propan-2-yl]oxy}propan-2-yl nonanoate
• IUPAC Traditional name: 1-{[1-(nonanoyloxy)propan-2-yl]oxy}propan-2-yl nonanoate
• Synonyms: DIPROPYLENE GLYCOL DIPELARGONATE

Database IDs

• CAS Number: 29059-00-5
• EC Number: 249-393-2
• PubChem SID: 162095378
• PubChem CID: 25008367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.195642
• LogD (pH = 7.4): 7.195642
• Log P: 7.195642
• Molar Refractivity: 117.2035 cm^3
• Polarizability: 47.152782 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213257

MP Biomedicals Rare Chemical collection