9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid

C25H42O4 — CID 90673488

About 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid

9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid (PubChem CID 90673488) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid.

Molecular Properties

• Compound Name: 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
• PubChem CID: 90673488
• Molecular Formula: C25H42O4
• Molecular Weight: 406.61 g/mol
• Exact Mass: 406.31
• IUPAC Name: 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
• SMILES: CCCCC1([C@H](O)/C=C/C2CCC(=O)[C@@H]2CCCCCCCCC(=O)O)CCC1
• InChI: InChI=1S/C25H42O4/c1-2-3-17-25(18-10-19-25)23(27)16-14-20-13-15-22(26)21(20)11-8-6-4-5-7-9-12-24(28)29/h14,16,20-21,23,27H,2-13,15,17-19H2,1H3,(H,28,29)/b16-14+/t20?,21-,23-/m1/s1
• InChIKey: QYZWGTJQKWCRIU-VUOPTUKBSA-N
• XLogP: 6.06
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid?

The IUPAC name of 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid (CID 90673488) is 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid.

What is the SMILES notation for 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid?

The canonical SMILES for 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid is CCCCC1([C@H](O)/C=C/C2CCC(=O)[C@@H]2CCCCCCCCC(=O)O)CCC1.

What is the InChIKey of 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid?

The InChIKey is QYZWGTJQKWCRIU-VUOPTUKBSA-N. The full InChI is InChI=1S/C25H42O4/c1-2-3-17-25(18-10-19-25)23(27)16-14-20-13-15-22(26)21(20)11-8-6-4-5-7-9-12-24(28)29/h14,16,20-21,23,27H,2-13,15,17-19H2,1H3,(H,28,29)/b16-14+/t20?,21-,23-/m1/s1.

What are the key properties of 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid?

9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.06, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid is sourced from PubChem (CID 90673488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).