1,9-bis(2-ethylbutyl) nonanedioate

• ChemBase ID: 108333
• Molecular Formular: C21H40O4
• Molecular Mass: 356.5399
• Monoisotopic Mass: 356.29265976
• SMILES: CCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CC
• Canonical SMILES: CCC(COC(=O)CCCCCCCC(=O)OCC(CC)CC)CC
• InChI: InChI=1S/C21H40O4/c1-5-18(6-2)16-24-20(22)14-12-10-9-11-13-15-21(23)25-17-19(7-3)8-4/h18-19H,5-17H2,1-4H3
• InChIKey: HFEFYTCEBRSONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-bis(2-ethylbutyl) nonanedioate
• IUPAC Traditional name: 1,9-bis(2-ethylbutyl) nonanedioate
• Synonyms: DI-2-ETHYLBUTYL AZELATE

Database IDs

• PubChem SID: 162106133
• PubChem CID: 66920

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3830295
• LogD (pH = 7.4): 6.3830295
• Log P: 6.3830295
• Molar Refractivity: 101.972595 cm^3
• Polarizability: 40.93455 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206948

MP Biomedicals Rare Chemical collection