(Z)-2-phosphonobut-2-enedioic acid

C4H5O7P — CID 20557413

IUPAC(Z)-2-phosphonobut-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H5O7P/c5-3(6)1-2(4(7)8)12(9,10)11/h1H,(H,5,6)(H,7,8)(H2,9,10,11)/b2-1-
InChIKeyRNIIXUQHKLCPMW-UPHRSURJSA-N
MW196.05 g/mol
LogP-0.78
Rot. Bonds3

About (Z)-2-phosphonobut-2-enedioic acid

(Z)-2-phosphonobut-2-enedioic acid (PubChem CID 20557413) has the molecular formula C4H5O7P and a molecular weight of 196.05 g/mol. Its IUPAC name is (Z)-2-phosphonobut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-phosphonobut-2-enedioic acid
PubChem CID20557413
Molecular FormulaC4H5O7P
Molecular Weight196.05 g/mol
Exact Mass195.98
IUPAC Name(Z)-2-phosphonobut-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H5O7P/c5-3(6)1-2(4(7)8)12(9,10)11/h1H,(H,5,6)(H,7,8)(H2,9,10,11)/b2-1-
InChIKeyRNIIXUQHKLCPMW-UPHRSURJSA-N
XLogP-0.78
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.05
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-phosphonobut-2-enedioic acid?
The IUPAC name of (Z)-2-phosphonobut-2-enedioic acid (CID 20557413) is (Z)-2-phosphonobut-2-enedioic acid.
What is the SMILES notation for (Z)-2-phosphonobut-2-enedioic acid?
The canonical SMILES for (Z)-2-phosphonobut-2-enedioic acid is O=C(O)/C=C(/C(=O)O)P(=O)(O)O.
What is the InChIKey of (Z)-2-phosphonobut-2-enedioic acid?
The InChIKey is RNIIXUQHKLCPMW-UPHRSURJSA-N. The full InChI is InChI=1S/C4H5O7P/c5-3(6)1-2(4(7)8)12(9,10)11/h1H,(H,5,6)(H,7,8)(H2,9,10,11)/b2-1-.
What are the key properties of (Z)-2-phosphonobut-2-enedioic acid?
(Z)-2-phosphonobut-2-enedioic acid has a molecular weight of 196.05 g/mol, XLogP of -0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-phosphonobut-2-enedioic acid is sourced from PubChem (CID 20557413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).