2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one

C17H27O4P — CID 42646894

IUPAC2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
SMILESCCCCC(C)(C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O4P/c1-5-8-14-17(4,22(19,20-6-2)21-7-3)16(18)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3
InChIKeyWNZMJYSVWHEMFF-UHFFFAOYSA-N
MW326.37 g/mol
LogP5.08
Rot. Bonds10

About 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one

2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one (PubChem CID 42646894) has the molecular formula C17H27O4P and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
PubChem CID42646894
Molecular FormulaC17H27O4P
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one
SMILESCCCCC(C)(C(=O)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C17H27O4P/c1-5-8-14-17(4,22(19,20-6-2)21-7-3)16(18)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3
InChIKeyWNZMJYSVWHEMFF-UHFFFAOYSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-butyl-2-(1-methoxy-2-oxo-1,2-diphenylethyl)hexyl]phosphonic acid
CID 21312865
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
2-diethoxyphosphorylselanyl-2-methyl-1,3-diphenylpropan-1-one
CID 101257767
2-diethoxyphosphoryl-2-hydroxy-1-phenylethanone
CID 122232536
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
CID 135069012
CID 135069012
2,2-diamino-1-phenyldecan-1-one
CID 67896103
N-(5-methyldodecan-5-yl)benzamide
CID 130355979
2,2-dibromo-1-phenylpentan-1-one
CID 15696195
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
1-N',3-N'-dibenzoyl-2,2-dibutylpropanedihydrazide
CID 134124725
1-(2-diethoxyphosphorylpropan-2-yl)-3-phenylurea
CID 10470871

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one?
The IUPAC name of 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one (CID 42646894) is 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one.
What is the SMILES notation for 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one?
The canonical SMILES for 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one is CCCCC(C)(C(=O)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one?
The InChIKey is WNZMJYSVWHEMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O4P/c1-5-8-14-17(4,22(19,20-6-2)21-7-3)16(18)15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one?
2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one has a molecular weight of 326.37 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-methyl-1-phenylhexan-1-one is sourced from PubChem (CID 42646894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).