5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one

C25H39NO3 — CID 146513147

About 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one

5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one (PubChem CID 146513147) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one
• PubChem CID: 146513147
• Molecular Formula: C25H39NO3
• Molecular Weight: 401.59 g/mol
• Exact Mass: 401.29
• IUPAC Name: 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one
• SMILES: C/C=C\C(=C/C)CN1CCC(CC2CC(/C=C(\C)OC)C(/C=C/OC)C2=O)CC1
• InChI: InChI=1S/C25H39NO3/c1-6-8-20(7-2)18-26-12-9-21(10-13-26)16-23-17-22(15-19(3)29-5)24(25(23)27)11-14-28-4/h6-8,11,14-15,21-24H,9-10,12-13,16-18H2,1-5H3/b8-6-,14-11+,19-15+,20-7+
• InChIKey: TVPPAIFNJMYICV-AEBFPYKSSA-N
• XLogP: 5.14
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one?

The IUPAC name of 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one (CID 146513147) is 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one.

What is the SMILES notation for 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one?

The canonical SMILES for 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one is C/C=C\C(=C/C)CN1CCC(CC2CC(/C=C(\C)OC)C(/C=C/OC)C2=O)CC1.

What is the InChIKey of 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one?

The InChIKey is TVPPAIFNJMYICV-AEBFPYKSSA-N. The full InChI is InChI=1S/C25H39NO3/c1-6-8-20(7-2)18-26-12-9-21(10-13-26)16-23-17-22(15-19(3)29-5)24(25(23)27)11-14-28-4/h6-8,11,14-15,21-24H,9-10,12-13,16-18H2,1-5H3/b8-6-,14-11+,19-15+,20-7+.

What are the key properties of 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one?

5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one has a molecular weight of 401.59 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(Z,2E)-2-ethylidenepent-3-enyl]piperidin-4-yl]methyl]-2-[(E)-2-methoxyethenyl]-3-[(E)-2-methoxyprop-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 146513147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).