Prop-2-enoic acid;trioctylphosphane

C₂₇H₅₅O₂P — CID 158882844

About Prop-2-enoic acid;trioctylphosphane

Prop-2-enoic acid;trioctylphosphane (PubChem CID 158882844) has the molecular formula C₂₇H₅₅O₂P and a molecular weight of 442.71 g/mol. Its IUPAC name is prop-2-enoic acid;trioctylphosphane.

Molecular Properties

• Compound Name: Prop-2-enoic acid;trioctylphosphane
• PubChem CID: 158882844
• Molecular Formula: C₂₇H₅₅O₂P
• Molecular Weight: 442.71 g/mol
• Exact Mass: 442.39
• IUPAC Name: prop-2-enoic acid;trioctylphosphane
• SMILES: C=CC(=O)O.CCCCCCCCP(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C24H51P.C3H4O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3(4)5/h4-24H2,1-3H3;2H,1H2,(H,4,5)
• InChIKey: JDFZVUZPUGENPT-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 22
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.71
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

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 Prop-2-enoic acid;trioctylphosphane?

The IUPAC name of Prop-2-enoic acid;trioctylphosphane (CID 158882844) is prop-2-enoic acid;trioctylphosphane.

What is the SMILES notation for Prop-2-enoic acid;trioctylphosphane?

The canonical SMILES for Prop-2-enoic acid;trioctylphosphane is C=CC(=O)O.CCCCCCCCP(CCCCCCCC)CCCCCCCC.

What is the InChIKey of Prop-2-enoic acid;trioctylphosphane?

The InChIKey is JDFZVUZPUGENPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51P.C3H4O2/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-2-3(4)5/h4-24H2,1-3H3;2H,1H2,(H,4,5).

What are the key properties of Prop-2-enoic acid;trioctylphosphane?

Prop-2-enoic acid;trioctylphosphane has a molecular weight of 442.71 g/mol, XLogP of 9.81, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-enoic acid;trioctylphosphane is sourced from PubChem (CID 158882844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158882844 — identifiers, structure, computed properties (public domain)

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