1,3-dioctyl 2,2-dioctylpropanedioate

• ChemBase ID: 82139
• Molecular Formular: C35H68O4
• Molecular Mass: 552.91202
• Monoisotopic Mass: 552.51176066
• SMILES: O=C(C(C(=O)OCCCCCCCC)(CCCCCCCC)CCCCCCCC)OCCCCCCCC
• Canonical SMILES: CCCCCCCCC(C(=O)OCCCCCCCC)(C(=O)OCCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C35H68O4/c1-5-9-13-17-21-25-29-35(30-26-22-18-14-10-6-2,33(36)38-31-27-23-19-15-11-7-3)34(37)39-32-28-24-20-16-12-8-4/h5-32H2,1-4H3
• InChIKey: ZKSQHYUITHUFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioctyl 2,2-dioctylpropanedioate
• IUPAC Traditional name: 1,3-dioctyl 2,2-dioctylpropanedioate
• Synonyms: dioctyl 2,2-dioctylmalonate

Database IDs

• MDL Number: MFCD01312594
• PubChem SID: 162069258
• PubChem CID: 2778142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.48798
• LogD (pH = 7.4): 13.48798
• Log P: 13.48798
• Molar Refractivity: 166.5707 cm^3
• Polarizability: 66.745476 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false