Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate

C₁₇H₂₅NO₅ — CID 54771415

About Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate

Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate (PubChem CID 54771415) has the molecular formula C₁₇H₂₅NO₅ and a molecular weight of 323.39 g/mol. Its IUPAC name is prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate.

Molecular Properties

• Compound Name: Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate
• PubChem CID: 54771415
• Molecular Formula: C₁₇H₂₅NO₅
• Molecular Weight: 323.39 g/mol
• Exact Mass: 323.17
• IUPAC Name: prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate
• SMILES: C=CCOC(=O)CNC(=O)C1(OC(C)=O)CCCC(CC=C)C1
• InChI: InChI=1S/C17H25NO5/c1-4-7-14-8-6-9-17(11-14,23-13(3)19)16(21)18-12-15(20)22-10-5-2/h4-5,14H,1-2,6-12H2,3H3,(H,18,21)
• InChIKey: GIEYIVWPHNIFHJ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.39
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate?

The IUPAC name of Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate (CID 54771415) is prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate.

What is the SMILES notation for Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate?

The canonical SMILES for Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate is C=CCOC(=O)CNC(=O)C1(OC(C)=O)CCCC(CC=C)C1.

What is the InChIKey of Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate?

The InChIKey is GIEYIVWPHNIFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-4-7-14-8-6-9-17(11-14,23-13(3)19)16(21)18-12-15(20)22-10-5-2/h4-5,14H,1-2,6-12H2,3H3,(H,18,21).

What are the key properties of Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate?

Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate has a molecular weight of 323.39 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Prop-2-enyl 2-[(1-acetyloxy-3-prop-2-enylcyclohexanecarbonyl)amino]acetate is sourced from PubChem (CID 54771415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54771415 — identifiers, structure, computed properties (public domain)

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