ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate

C13H25O6P — CID 132563183

IUPACethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)CC)CP(=O)(OCC)OCC
InChIInChI=1S/C13H25O6P/c1-5-12(14)9-11(13(15)17-6-2)10-20(16,18-7-3)19-8-4/h11H,5-10H2,1-4H3
InChIKeyNMRKFZLGTCHJIZ-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.80
Rot. Bonds11

About ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate

ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate (PubChem CID 132563183) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
PubChem CID132563183
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
SMILESCCOC(=O)C(CC(=O)CC)CP(=O)(OCC)OCC
InChIInChI=1S/C13H25O6P/c1-5-12(14)9-11(13(15)17-6-2)10-20(16,18-7-3)19-8-4/h11H,5-10H2,1-4H3
InChIKeyNMRKFZLGTCHJIZ-UHFFFAOYSA-N
XLogP2.80
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(nitromethyl)-4-oxohexanoate
CID 177488469
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
CID 88550121
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 101030133
ethyl 2-diethoxyphosphorylacetate
CID 10911236
6-diethoxyphosphorylhexan-3-one
CID 91326618
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate?
The IUPAC name of ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate (CID 132563183) is ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate.
What is the SMILES notation for ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate?
The canonical SMILES for ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate is CCOC(=O)C(CC(=O)CC)CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate?
The InChIKey is NMRKFZLGTCHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-5-12(14)9-11(13(15)17-6-2)10-20(16,18-7-3)19-8-4/h11H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate?
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate has a molecular weight of 308.31 g/mol, XLogP of 2.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate is sourced from PubChem (CID 132563183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).