3-Phosphonobut-2-enoic acid

C₄H₇O₅P — CID 122156654

About 3-Phosphonobut-2-enoic acid

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: 3-Phosphonobut-2-enoic acid
• PubChem CID: 122156654
• Molecular Formula: C₄H₇O₅P
• Molecular Weight: 166.07 g/mol
• Exact Mass: 166.00
• IUPAC Name: (E)-3-phosphonobut-2-enoic acid
• SMILES: C/C(=C\C(=O)O)P(=O)(O)O
• InChI: InChI=1S/C4H7O5P/c1-3(2-4(5)6)10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
• InChIKey: VFHPKRBLCTUMIO-NSCUHMNNSA-N
• XLogP: 0.15
• TPSA: 94.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	166.07
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Phosphonobut-2-enoic acid?

The IUPAC name of 3-Phosphonobut-2-enoic acid (CID 122156654) is (E)-3-phosphonobut-2-enoic acid.

What is the SMILES notation for 3-Phosphonobut-2-enoic acid?

The canonical SMILES for 3-Phosphonobut-2-enoic acid is C/C(=C\C(=O)O)P(=O)(O)O.

What is the InChIKey of 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 3-Phosphonobut-2-enoic acid?

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 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).

Sources

• PubChem CID 122156654 — identifiers, structure, computed properties (public domain)

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