Diethyl 4-(prop-2-enoylamino)butyl phosphate

C₁₁H₂₂NO₅P — CID 151131859

About Diethyl 4-(prop-2-enoylamino)butyl phosphate

Diethyl 4-(prop-2-enoylamino)butyl phosphate (PubChem CID 151131859) has the molecular formula C₁₁H₂₂NO₅P and a molecular weight of 279.27 g/mol. Its IUPAC name is diethyl 4-(prop-2-enoylamino)butyl phosphate.

Molecular Properties

• Compound Name: Diethyl 4-(prop-2-enoylamino)butyl phosphate
• PubChem CID: 151131859
• Molecular Formula: C₁₁H₂₂NO₅P
• Molecular Weight: 279.27 g/mol
• Exact Mass: 279.12
• IUPAC Name: diethyl 4-(prop-2-enoylamino)butyl phosphate
• SMILES: C=CC(=O)NCCCCOP(=O)(OCC)OCC
• InChI: InChI=1S/C11H22NO5P/c1-4-11(13)12-9-7-8-10-17-18(14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,12,13)
• InChIKey: MUJVEKAZWKNQAE-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.27
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 Diethyl 4-(prop-2-enoylamino)butyl phosphate?

The IUPAC name of Diethyl 4-(prop-2-enoylamino)butyl phosphate (CID 151131859) is diethyl 4-(prop-2-enoylamino)butyl phosphate.

What is the SMILES notation for Diethyl 4-(prop-2-enoylamino)butyl phosphate?

The canonical SMILES for Diethyl 4-(prop-2-enoylamino)butyl phosphate is C=CC(=O)NCCCCOP(=O)(OCC)OCC.

What is the InChIKey of Diethyl 4-(prop-2-enoylamino)butyl phosphate?

The InChIKey is MUJVEKAZWKNQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO5P/c1-4-11(13)12-9-7-8-10-17-18(14,15-5-2)16-6-3/h4H,1,5-10H2,2-3H3,(H,12,13).

What are the key properties of Diethyl 4-(prop-2-enoylamino)butyl phosphate?

Diethyl 4-(prop-2-enoylamino)butyl phosphate has a molecular weight of 279.27 g/mol, XLogP of 2.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 4-(prop-2-enoylamino)butyl phosphate is sourced from PubChem (CID 151131859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151131859 — identifiers, structure, computed properties (public domain)

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