dimethyl [2-(2H11)cyclohexyl-2-oxoethyl]phosphonate

• ChemBase ID: 134935
• Molecular Formular: C10H19O4P
• Molecular Mass: 234.229221
• Monoisotopic Mass: 234.10209572
• SMILES: C1CCC(CC1)C(=O)CP(=O)(OC)OC
• Canonical SMILES: COP(=O)(CC(=O)C1CCCCC1)OC
• InChI: InChI=1S/C10H19O4P/c1-13-15(12,14-2)8-10(11)9-6-4-3-5-7-9/h9H,3-8H2,1-2H3
• InChIKey: FTZNMXSYERMMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [2-(^2H₁₁)cyclohexyl-2-oxoethyl]phosphonate
• IUPAC Traditional name: dimethyl 2-(^2H₁₁)cyclohexyl-2-oxoethylphosphonate
• Synonyms: Dimethyl [2-oxo-2-(cyclohexyl-d11)ethyl]phosphonate; [2-氧代-2-(环己基-d11)乙基]磷酸二甲酯

Database IDs

• MDL Number: MFCD04118300
• PubChem SID: 162229210
• PubChem CID: 71308990

CALCULATED PROPERTIES

• Acid pKa: 14.981476
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8917323
• LogD (pH = 7.4): 1.8917323
• Log P: 1.8917323
• Molar Refractivity: 57.3519 cm^3
• Polarizability: 23.232086 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+11

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 245.08 by atom % calculation
• Empirical Formula (Hill Notation): C10D11H8O4P

DETAILS

Sigma Aldrich - 617229

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.