4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid

C28H47NO5 — CID 3487933

About 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 3487933) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 3487933
• Molecular Formula: C28H47NO5
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.35
• IUPAC Name: 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCC1CCC(C(=O)O)CC1
• InChI: InChI=1S/C28H47NO5/c1-2-3-6-9-24(30)18-16-22-17-19-26(31)25(22)10-7-4-5-8-11-27(32)29-20-21-12-14-23(15-13-21)28(33)34/h16,18,21-25,30H,2-15,17,19-20H2,1H3,(H,29,32)(H,33,34)
• InChIKey: UCZUVQLUSGALCV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid (CID 3487933) is 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid is CCCCCC(O)C=CC1CCC(=O)C1CCCCCCC(=O)NCC1CCC(C(=O)O)CC1.

What is the InChIKey of 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is UCZUVQLUSGALCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO5/c1-2-3-6-9-24(30)18-16-22-17-19-26(31)25(22)10-7-4-5-8-11-27(32)29-20-21-12-14-23(15-13-21)28(33)34/h16,18,21-25,30H,2-15,17,19-20H2,1H3,(H,29,32)(H,33,34).

What are the key properties of 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid?

4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 477.69 g/mol, XLogP of 5.43, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3487933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).