6-oxo(1,1,1,2,3,3-2H6)undec-10-en-2-yl 2-ethenyl-4,6-dimethoxybenzoate

• ChemBase ID: 168293
• Molecular Formular: C22H30O5
• Molecular Mass: 374.4706
• Monoisotopic Mass: 374.20932406
• SMILES: c1c(cc(c(c1OC)C(=O)OC(CCCC(=O)CCCC=C)C)C=C)OC
• Canonical SMILES: C=CCCCC(=O)CCCC(OC(=O)c1c(OC)cc(cc1C=C)OC)C
• InChI: InChI=1S/C22H30O5/c1-6-8-9-12-18(23)13-10-11-16(3)27-22(24)21-17(7-2)14-19(25-4)15-20(21)26-5/h6-7,14-16H,1-2,8-13H2,3-5H3
• InChIKey: QWDNEGNCWJHTQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo(1,1,1,2,3,3-^2H₆)undec-10-en-2-yl 2-ethenyl-4,6-dimethoxybenzoate
• IUPAC Traditional name: 6-oxo(1,1,1,2,3,3-^2H₆)undec-10-en-2-yl 2-ethenyl-4,6-dimethoxybenzoate
• Synonyms: 2-Ethenyl-4,6-dimethoxy-benzoic Acid 1-Methyl-5-oxo-9-decen-1-yl Ester-d6; rac 2-Ethenyl-4,6-dimethoxy-benzoic Acid 1-Methyl-5-oxo-9-decen-1-yl Ester-d6

Database IDs

• PubChem SID: 162262425
• PubChem CID: 71316500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3227625
• LogD (pH = 7.4): 5.3227625
• Log P: 5.3227625
• Molar Refractivity: 107.2799 cm^3
• Polarizability: 41.54679 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E890407

Intermediate in the production of Labelled Zearalenone