2-(1,1-diphosphonoethyl)butanedioic acid

C6H12O10P2 — CID 12543047

IUPAC2-(1,1-diphosphonoethyl)butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12O10P2/c1-6(17(11,12)13,18(14,15)16)3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyGAPYCUKJBQZFAZ-UHFFFAOYSA-N
MW306.10 g/mol
LogP-0.77
Rot. Bonds6

About 2-(1,1-diphosphonoethyl)butanedioic acid

2-(1,1-diphosphonoethyl)butanedioic acid (PubChem CID 12543047) has the molecular formula C6H12O10P2 and a molecular weight of 306.10 g/mol. Its IUPAC name is 2-(1,1-diphosphonoethyl)butanedioic acid.

Molecular Properties

Compound Name2-(1,1-diphosphonoethyl)butanedioic acid
PubChem CID12543047
Molecular FormulaC6H12O10P2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Name2-(1,1-diphosphonoethyl)butanedioic acid
SMILESCC(C(CC(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12O10P2/c1-6(17(11,12)13,18(14,15)16)3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyGAPYCUKJBQZFAZ-UHFFFAOYSA-N
XLogP-0.77
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.10
LogP ≤ 5-0.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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-(1,1-diphosphonoethyl)butanedioic acid?
The IUPAC name of 2-(1,1-diphosphonoethyl)butanedioic acid (CID 12543047) is 2-(1,1-diphosphonoethyl)butanedioic acid.
What is the SMILES notation for 2-(1,1-diphosphonoethyl)butanedioic acid?
The canonical SMILES for 2-(1,1-diphosphonoethyl)butanedioic acid is CC(C(CC(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(1,1-diphosphonoethyl)butanedioic acid?
The InChIKey is GAPYCUKJBQZFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O10P2/c1-6(17(11,12)13,18(14,15)16)3(5(9)10)2-4(7)8/h3H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 2-(1,1-diphosphonoethyl)butanedioic acid?
2-(1,1-diphosphonoethyl)butanedioic acid has a molecular weight of 306.10 g/mol, XLogP of -0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphosphonoethyl)butanedioic acid is sourced from PubChem (CID 12543047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).