[1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate

C₁₈H₂₇NO₅ — CID 54771416

About [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate

[1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate (PubChem CID 54771416) has the molecular formula C₁₈H₂₇NO₅ and a molecular weight of 337.42 g/mol. Its IUPAC name is [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate.

Molecular Properties

• Compound Name: [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate
• PubChem CID: 54771416
• Molecular Formula: C₁₈H₂₇NO₅
• Molecular Weight: 337.42 g/mol
• Exact Mass: 337.19
• IUPAC Name: [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate
• SMILES: C=CCOC(=O)CNC(=O)C1(OC(=O)CC)CCCC(CC=C)C1
• InChI: InChI=1S/C18H27NO5/c1-4-8-14-9-7-10-18(12-14,24-15(20)6-3)17(22)19-13-16(21)23-11-5-2/h4-5,14H,1-2,6-13H2,3H3,(H,19,22)
• InChIKey: UPUIPCLUMXSECX-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.42
LogP ≤ 5	2.29
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 [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate?

The IUPAC name of [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate (CID 54771416) is [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate.

What is the SMILES notation for [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate?

The canonical SMILES for [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate is C=CCOC(=O)CNC(=O)C1(OC(=O)CC)CCCC(CC=C)C1.

What is the InChIKey of [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate?

The InChIKey is UPUIPCLUMXSECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5/c1-4-8-14-9-7-10-18(12-14,24-15(20)6-3)17(22)19-13-16(21)23-11-5-2/h4-5,14H,1-2,6-13H2,3H3,(H,19,22).

What are the key properties of [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate?

[1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate has a molecular weight of 337.42 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-oxo-2-prop-2-enoxyethyl)carbamoyl]-3-prop-2-enylcyclohexyl] propanoate is sourced from PubChem (CID 54771416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54771416 — identifiers, structure, computed properties (public domain)

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