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

• ChemBase ID: 170483
• Molecular Formular: C20H28O6
• Molecular Mass: 364.43272
• Monoisotopic Mass: 364.18858862
• SMILES: c1c(cc(c(c1OC)C(=O)OC(CCCC(=O)CCCC=C)C)O)OC
• Canonical SMILES: C=CCCCC(=O)CCCC(OC(=O)c1c(O)cc(cc1OC)OC)C
• InChI: InChI=1S/C20H28O6/c1-5-6-7-10-15(21)11-8-9-14(2)26-20(23)19-17(22)12-16(24-3)13-18(19)25-4/h5,12-14,22H,1,6-11H2,2-4H3
• InChIKey: GIQVBZLNKRMWBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164226393
• PubChem CID: 71748989

CALCULATED PROPERTIES

• Acid pKa: 9.699117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.932468
• LogD (pH = 7.4): 4.9303384
• Log P: 4.932495
• Molar Refractivity: 99.5745 cm^3
• Polarizability: 38.658546 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - H941462

Intermediate in the production of labelled Zearalenone