1,4-dihexyl but-2-enedioate

• ChemBase ID: 111760
• Molecular Formular: C16H28O4
• Molecular Mass: 284.39112
• Monoisotopic Mass: 284.19875938
• SMILES: CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
• InChI: InChI=1S/C16H28O4/c1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: QMCVOSQFZZCSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihexyl but-2-enedioate
• IUPAC Traditional name: 1,4-dihexyl but-2-enedioate
• Synonyms: DI-n-HEXYL FUMARATE

Database IDs

• CAS Number: 19139-31-2
• PubChem SID: 162097122
• PubChem CID: 5271574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1436133
• LogD (pH = 7.4): 5.1436133
• Log P: 5.1436133
• Molar Refractivity: 80.2964 cm^3
• Polarizability: 31.48928 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220817

MP Biomedicals Rare Chemical collection