3-But-2-enoyloxypropylphosphonous acid

C₇H₁₃O₄P — CID 151118739

About 3-But-2-enoyloxypropylphosphonous acid

3-But-2-enoyloxypropylphosphonous acid (PubChem CID 151118739) has the molecular formula C₇H₁₃O₄P and a molecular weight of 192.15 g/mol. Its IUPAC name is 3-but-2-enoyloxypropylphosphonous acid.

Molecular Properties

• Compound Name: 3-But-2-enoyloxypropylphosphonous acid
• PubChem CID: 151118739
• Molecular Formula: C₇H₁₃O₄P
• Molecular Weight: 192.15 g/mol
• Exact Mass: 192.06
• IUPAC Name: 3-but-2-enoyloxypropylphosphonous acid
• SMILES: CC=CC(=O)OCCCP(O)O
• InChI: InChI=1S/C7H13O4P/c1-2-4-7(8)11-5-3-6-12(9)10/h2,4,9-10H,3,5-6H2,1H3
• InChIKey: MRSQEYVGIMVENU-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.15
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-But-2-enoyloxypropylphosphonous acid?

The IUPAC name of 3-But-2-enoyloxypropylphosphonous acid (CID 151118739) is 3-but-2-enoyloxypropylphosphonous acid.

What is the SMILES notation for 3-But-2-enoyloxypropylphosphonous acid?

The canonical SMILES for 3-But-2-enoyloxypropylphosphonous acid is CC=CC(=O)OCCCP(O)O.

What is the InChIKey of 3-But-2-enoyloxypropylphosphonous acid?

The InChIKey is MRSQEYVGIMVENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O4P/c1-2-4-7(8)11-5-3-6-12(9)10/h2,4,9-10H,3,5-6H2,1H3.

What are the key properties of 3-But-2-enoyloxypropylphosphonous acid?

3-But-2-enoyloxypropylphosphonous acid has a molecular weight of 192.15 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-But-2-enoyloxypropylphosphonous acid is sourced from PubChem (CID 151118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151118739 — identifiers, structure, computed properties (public domain)

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