2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one

C22H36O7P2 — CID 10412603

IUPAC2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one
SMILESCCOP(=O)(OCC)C(CC1CCCC(c2ccccc2)C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C22H36O7P2/c1-5-26-30(24,27-6-2)21(31(25,28-7-3)29-8-4)17-19-15-12-16-20(22(19)23)18-13-10-9-11-14-18/h9-11,13-14,19-21H,5-8,12,15-17H2,1-4H3
InChIKeyBCDMRAKUMQFMLZ-UHFFFAOYSA-N
MW474.47 g/mol
LogP6.39
Rot. Bonds13

About 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one

2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one (PubChem CID 10412603) has the molecular formula C22H36O7P2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one
PubChem CID10412603
Molecular FormulaC22H36O7P2
Molecular Weight474.47 g/mol
Exact Mass474.19
IUPAC Name2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one
SMILESCCOP(=O)(OCC)C(CC1CCCC(c2ccccc2)C1=O)P(=O)(OCC)OCC
InChIInChI=1S/C22H36O7P2/c1-5-26-30(24,27-6-2)21(31(25,28-7-3)29-8-4)17-19-15-12-16-20(22(19)23)18-13-10-9-11-14-18/h9-11,13-14,19-21H,5-8,12,15-17H2,1-4H3
InChIKeyBCDMRAKUMQFMLZ-UHFFFAOYSA-N
XLogP6.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tetraethyl (4-oxo-3,4-diphenylbutane-1,1-diyl)bis(phosphonate)
CID 3072323
(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid
CID 45482345
Diethyl 2-oxo-2-phenylethylphosphonate
CID 372803
Dimethyl(2-oxo-4-phenylbutyl)phosphonate
CID 2733973
2-[Methoxy(phenacyl)phosphoryl]-1-phenylethanone
CID 2307464
(3-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid
CID 45482347
(4-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy](32P)phosphoryl]oxy(32P)phosphinic acid
CID 45482348
(3-benzoylphenyl)methyl-[hydroxy-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]phosphoryl]oxyphosphinic acid
CID 45482354
4,4-Bis(diethoxyphosphoryl)-1-phenylbutane-1,2-dione
CID 11743624
(4-Oxo-4-phenylbutylidene)bisphosphonic acid tetraethyl ester
CID 15162587
3,3-Bis(diethoxyphosphoryl)-1-phenylpropan-1-one
CID 12499409
5-Diethoxyphosphoryltricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
CID 44142328

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one?
The IUPAC name of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one (CID 10412603) is 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one.
What is the SMILES notation for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one?
The canonical SMILES for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one is CCOP(=O)(OCC)C(CC1CCCC(c2ccccc2)C1=O)P(=O)(OCC)OCC.
What is the InChIKey of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one?
The InChIKey is BCDMRAKUMQFMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O7P2/c1-5-26-30(24,27-6-2)21(31(25,28-7-3)29-8-4)17-19-15-12-16-20(22(19)23)18-13-10-9-11-14-18/h9-11,13-14,19-21H,5-8,12,15-17H2,1-4H3.
What are the key properties of 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one?
2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one has a molecular weight of 474.47 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(diethoxyphosphoryl)ethyl]-6-phenylcyclohexan-1-one is sourced from PubChem (CID 10412603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).