(E)-3-phosphonobut-2-enoic acid

C4H7O5P — CID 122156654

IUPAC(E)-3-phosphonobut-2-enoic acid
SMILESC/C(=C\C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H7O5P/c1-3(2-4(5)6)10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
InChIKeyVFHPKRBLCTUMIO-NSCUHMNNSA-N
MW166.07 g/mol
LogP0.15
Rot. Bonds2

About (E)-3-phosphonobut-2-enoic acid

(E)-3-phosphonobut-2-enoic acid (PubChem CID 122156654) has the molecular formula C4H7O5P and a molecular weight of 166.07 g/mol. Its IUPAC name is (E)-3-phosphonobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-phosphonobut-2-enoic acid
PubChem CID122156654
Molecular FormulaC4H7O5P
Molecular Weight166.07 g/mol
Exact Mass166.00
IUPAC Name(E)-3-phosphonobut-2-enoic acid
SMILESC/C(=C\C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H7O5P/c1-3(2-4(5)6)10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
InChIKeyVFHPKRBLCTUMIO-NSCUHMNNSA-N
XLogP0.15
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.07
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (E)-3-phosphonobut-2-enoic acid?
The IUPAC name of (E)-3-phosphonobut-2-enoic acid (CID 122156654) is (E)-3-phosphonobut-2-enoic acid.
What is the SMILES notation for (E)-3-phosphonobut-2-enoic acid?
The canonical SMILES for (E)-3-phosphonobut-2-enoic acid is C/C(=C\C(=O)O)P(=O)(O)O.
What is the InChIKey of (E)-3-phosphonobut-2-enoic acid?
The InChIKey is VFHPKRBLCTUMIO-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7O5P/c1-3(2-4(5)6)10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+.
What are the key properties of (E)-3-phosphonobut-2-enoic acid?
(E)-3-phosphonobut-2-enoic acid has a molecular weight of 166.07 g/mol, XLogP of 0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phosphonobut-2-enoic acid is sourced from PubChem (CID 122156654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).