2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid

C13H26O10P2 — CID 23283927

IUPAC2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
SMILESCCOP(=O)(OCC)C(CC(C(=O)O)C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C13H26O10P2/c1-5-20-24(18,21-6-2)11(9-10(12(14)15)13(16)17)25(19,22-7-3)23-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyROVHVHZXUZBMNP-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.02
Rot. Bonds14

About 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid

2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid (PubChem CID 23283927) has the molecular formula C13H26O10P2 and a molecular weight of 404.29 g/mol. Its IUPAC name is 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
PubChem CID23283927
Molecular FormulaC13H26O10P2
Molecular Weight404.29 g/mol
Exact Mass404.10
IUPAC Name2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
SMILESCCOP(=O)(OCC)C(CC(C(=O)O)C(=O)O)P(=O)(OCC)OCC
InChIInChI=1S/C13H26O10P2/c1-5-20-24(18,21-6-2)11(9-10(12(14)15)13(16)17)25(19,22-7-3)23-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyROVHVHZXUZBMNP-UHFFFAOYSA-N
XLogP3.02
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
2-amino-4,4-bis(diethoxyphosphoryl)butanamide
CID 134929357
2,5-bis(diethoxyphosphoryl)hexanedioic acid
CID 54116909
2-[2,2-bis(diethoxyphosphoryl)ethylamino]acetic acid
CID 134831128
4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
CID 135001316
1,1,2-tris(diethoxyphosphoryl)ethane
CID 10160299
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
10-[2,2-bis(diethoxyphosphoryl)ethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 87791716
2-benzoyl-4,4-bis(diethoxyphosphoryl)-N-pyridin-3-ylbutanamide
CID 54522774
3-diethoxyphosphoryl-1,1,1,3-tetrafluoropropan-2-one
CID 51350832
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
2-[ethoxy(methyl)phosphoryl]propanoic acid
CID 87306109

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid?
The IUPAC name of 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid (CID 23283927) is 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid.
What is the SMILES notation for 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid?
The canonical SMILES for 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid is CCOP(=O)(OCC)C(CC(C(=O)O)C(=O)O)P(=O)(OCC)OCC.
What is the InChIKey of 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid?
The InChIKey is ROVHVHZXUZBMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O10P2/c1-5-20-24(18,21-6-2)11(9-10(12(14)15)13(16)17)25(19,22-7-3)23-8-4/h10-11H,5-9H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid?
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid has a molecular weight of 404.29 g/mol, XLogP of 3.02, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid is sourced from PubChem (CID 23283927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).