7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid

C26H36O4 — CID 91543684

About 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 91543684) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
• PubChem CID: 91543684
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
• SMILES: CCCC1([C@@H](O)c2ccc([C@H]3CCC(=O)C3CC=CCCCC(=O)O)cc2)CCC1
• InChI: InChI=1S/C26H36O4/c1-2-16-26(17-7-18-26)25(30)20-12-10-19(11-13-20)21-14-15-23(27)22(21)8-5-3-4-6-9-24(28)29/h3,5,10-13,21-22,25,30H,2,4,6-9,14-18H2,1H3,(H,28,29)/t21-,22?,25+/m1/s1
• InChIKey: XIXOQXADHJXXFO-IYRGYZHQSA-N
• XLogP: 5.95
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.95
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 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?

The IUPAC name of 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 91543684) is 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid.

What is the SMILES notation for 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?

The canonical SMILES for 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCC1([C@@H](O)c2ccc([C@H]3CCC(=O)C3CC=CCCCC(=O)O)cc2)CCC1.

What is the InChIKey of 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?

The InChIKey is XIXOQXADHJXXFO-IYRGYZHQSA-N. The full InChI is InChI=1S/C26H36O4/c1-2-16-26(17-7-18-26)25(30)20-12-10-19(11-13-20)21-14-15-23(27)22(21)8-5-3-4-6-9-24(28)29/h3,5,10-13,21-22,25,30H,2,4,6-9,14-18H2,1H3,(H,28,29)/t21-,22?,25+/m1/s1.

What are the key properties of 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid?

7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91543684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).