8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid

C36H64O4 — CID 20746277

About 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid

8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid (PubChem CID 20746277) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid.

Molecular Properties

• Compound Name: 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
• PubChem CID: 20746277
• Molecular Formula: C36H64O4
• Molecular Weight: 560.90 g/mol
• Exact Mass: 560.48
• IUPAC Name: 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
• SMILES: CCCCCC/C=C/C1C(CCCCCCCC(=O)O)C=CC(CCCCCC)C1CCCCCCCC(=O)O
• InChI: InChI=1S/C36H64O4/c1-3-5-7-9-13-19-25-34-32(24-18-12-10-15-21-27-35(37)38)30-29-31(23-17-8-6-4-2)33(34)26-20-14-11-16-22-28-36(39)40/h19,25,29-34H,3-18,20-24,26-28H2,1-2H3,(H,37,38)(H,39,40)/b25-19+
• InChIKey: JPUZBFZKTMCPLJ-NCELDCMTSA-N
• XLogP: 11.15
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.90
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid?

The IUPAC name of 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid (CID 20746277) is 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid.

What is the SMILES notation for 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid?

The canonical SMILES for 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid is CCCCCC/C=C/C1C(CCCCCCCC(=O)O)C=CC(CCCCCC)C1CCCCCCCC(=O)O.

What is the InChIKey of 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid?

The InChIKey is JPUZBFZKTMCPLJ-NCELDCMTSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-13-19-25-34-32(24-18-12-10-15-21-27-35(37)38)30-29-31(23-17-8-6-4-2)33(34)26-20-14-11-16-22-28-36(39)40/h19,25,29-34H,3-18,20-24,26-28H2,1-2H3,(H,37,38)(H,39,40)/b25-19+.

What are the key properties of 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid?

8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid has a molecular weight of 560.90 g/mol, XLogP of 11.15, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid is sourced from PubChem (CID 20746277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).