diethyl 2-(2-diethoxyphosphorylethyl)propanedioate

C13H25O7P — CID 174999001

IUPACdiethyl 2-(2-diethoxyphosphorylethyl)propanedioate
SMILESCCOC(=O)C(CCP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C13H25O7P/c1-5-17-12(14)11(13(15)18-6-2)9-10-21(16,19-7-3)20-8-4/h11H,5-10H2,1-4H3
InChIKeyQXLUHDXIUILYFV-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.38
Rot. Bonds11

About diethyl 2-(2-diethoxyphosphorylethyl)propanedioate

diethyl 2-(2-diethoxyphosphorylethyl)propanedioate (PubChem CID 174999001) has the molecular formula C13H25O7P and a molecular weight of 324.31 g/mol. Its IUPAC name is diethyl 2-(2-diethoxyphosphorylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-diethoxyphosphorylethyl)propanedioate
PubChem CID174999001
Molecular FormulaC13H25O7P
Molecular Weight324.31 g/mol
Exact Mass324.13
IUPAC Namediethyl 2-(2-diethoxyphosphorylethyl)propanedioate
SMILESCCOC(=O)C(CCP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C13H25O7P/c1-5-17-12(14)11(13(15)18-6-2)9-10-21(16,19-7-3)20-8-4/h11H,5-10H2,1-4H3
InChIKeyQXLUHDXIUILYFV-UHFFFAOYSA-N
XLogP2.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
3-diethoxyphosphoryl-1,1-dimethoxypropane;hydrate
CID 18686709
ethyl N-(2-diethoxyphosphorylethoxymethyl)carbamate
CID 71365690
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
N-(1-diethoxyphosphorylhexan-3-yl)prop-2-enamide
CID 87513594
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl 2-diethoxyphosphorylacetate
CID 10911236
ethyl 3-(3-diethoxyphosphorylpropanoyloxy)propanoate
CID 131843980
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-diethoxyphosphorylethyl)propanedioate?
The IUPAC name of diethyl 2-(2-diethoxyphosphorylethyl)propanedioate (CID 174999001) is diethyl 2-(2-diethoxyphosphorylethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-diethoxyphosphorylethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-diethoxyphosphorylethyl)propanedioate is CCOC(=O)C(CCP(=O)(OCC)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-diethoxyphosphorylethyl)propanedioate?
The InChIKey is QXLUHDXIUILYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O7P/c1-5-17-12(14)11(13(15)18-6-2)9-10-21(16,19-7-3)20-8-4/h11H,5-10H2,1-4H3.
What are the key properties of diethyl 2-(2-diethoxyphosphorylethyl)propanedioate?
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate has a molecular weight of 324.31 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-diethoxyphosphorylethyl)propanedioate is sourced from PubChem (CID 174999001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).