2-(1-phosphonoethyl)butanedioic acid

C6H11O7P — CID 19107767

IUPAC2-(1-phosphonoethyl)butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-3(14(11,12)13)4(6(9)10)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyCWEMJSFWUKWQLV-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.27
Rot. Bonds5

About 2-(1-phosphonoethyl)butanedioic acid

2-(1-phosphonoethyl)butanedioic acid (PubChem CID 19107767) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-(1-phosphonoethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1-phosphonoethyl)butanedioic acid
PubChem CID19107767
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name2-(1-phosphonoethyl)butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-3(14(11,12)13)4(6(9)10)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyCWEMJSFWUKWQLV-UHFFFAOYSA-N
XLogP-0.27
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-phosphonoethyl)butanedioic acid?
The IUPAC name of 2-(1-phosphonoethyl)butanedioic acid (CID 19107767) is 2-(1-phosphonoethyl)butanedioic acid.
What is the SMILES notation for 2-(1-phosphonoethyl)butanedioic acid?
The canonical SMILES for 2-(1-phosphonoethyl)butanedioic acid is CC(C(CC(=O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(1-phosphonoethyl)butanedioic acid?
The InChIKey is CWEMJSFWUKWQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c1-3(14(11,12)13)4(6(9)10)2-5(7)8/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-(1-phosphonoethyl)butanedioic acid?
2-(1-phosphonoethyl)butanedioic acid has a molecular weight of 226.12 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phosphonoethyl)butanedioic acid is sourced from PubChem (CID 19107767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).