diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate

C12H23O7P — CID 88550121

IUPACdiethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
SMILESCCOC(=O)CC(OP(=O)(CC)OCC)C(=O)OCC
InChIInChI=1S/C12H23O7P/c1-5-16-11(13)9-10(12(14)17-6-2)19-20(15,8-4)18-7-3/h10H,5-9H2,1-4H3
InChIKeyPRBUXXNDFSTKSS-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.14
Rot. Bonds10

About diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate

diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate (PubChem CID 88550121) has the molecular formula C12H23O7P and a molecular weight of 310.28 g/mol. Its IUPAC name is diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate.

Molecular Properties

Compound Namediethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
PubChem CID88550121
Molecular FormulaC12H23O7P
Molecular Weight310.28 g/mol
Exact Mass310.12
IUPAC Namediethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate
SMILESCCOC(=O)CC(OP(=O)(CC)OCC)C(=O)OCC
InChIInChI=1S/C12H23O7P/c1-5-16-11(13)9-10(12(14)17-6-2)19-20(15,8-4)18-7-3/h10H,5-9H2,1-4H3
InChIKeyPRBUXXNDFSTKSS-UHFFFAOYSA-N
XLogP2.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.14
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

ethyl 2-diethoxyphosphorylacetate
CID 10911236
bis(2-methoxyethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550141
1-[ethoxy(ethyl)phosphoryl]oxybutan-1-ol
CID 175439157
diethyl 2-propan-2-yloxybutanedioate
CID 139989245
bis(cyanomethyl) 2-diethoxyphosphoryloxybutanedioate
CID 88549202
bis(prop-2-ynyl) 2-diethoxyphosphoryloxybutanedioate
CID 88550846
diethyl 2-(2-diethoxyphosphorylethyl)propanedioate
CID 174999001
ethyl 2-[butoxy(ethoxy)phosphoryl]acetate
CID 87358827
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
ethyl 2-[ethoxy(ethylperoxy)phosphoryl]acetate
CID 87652447
ethyl 5-diethoxyphosphorylpentanoate
CID 2773707
ethyl 2-(2-diethoxyphosphorylethylamino)acetate
CID 112742494

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate?
The IUPAC name of diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate (CID 88550121) is diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate.
What is the SMILES notation for diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate?
The canonical SMILES for diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate is CCOC(=O)CC(OP(=O)(CC)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate?
The InChIKey is PRBUXXNDFSTKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O7P/c1-5-16-11(13)9-10(12(14)17-6-2)19-20(15,8-4)18-7-3/h10H,5-9H2,1-4H3.
What are the key properties of diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate?
diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate has a molecular weight of 310.28 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[ethoxy(ethyl)phosphoryl]oxybutanedioate is sourced from PubChem (CID 88550121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).