7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

C26H38O5 — CID 18636715

IUPAC7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CCC(O)COc1ccccc1
InChIInChI=1S/C26H38O5/c1-2-3-18-26(19-10-5-4-9-13-25(29)30)21(15-17-24(26)28)14-16-22(27)20-31-23-11-7-6-8-12-23/h6-8,11-12,15,22,27H,2-5,9-10,13-14,16-20H2,1H3,(H,29,30)/t22?,26-/m1/s1
InChIKeyKZVXUANZQAWMAR-ZWAGFTRDSA-N
MW430.59 g/mol
LogP5.71
Rot. Bonds16

About 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid

7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636715) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636715
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CCC(O)COc1ccccc1
InChIInChI=1S/C26H38O5/c1-2-3-18-26(19-10-5-4-9-13-25(29)30)21(15-17-24(26)28)14-16-22(27)20-31-23-11-7-6-8-12-23/h6-8,11-12,15,22,27H,2-5,9-10,13-14,16-20H2,1H3,(H,29,30)/t22?,26-/m1/s1
InChIKeyKZVXUANZQAWMAR-ZWAGFTRDSA-N
XLogP5.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 18636715) is 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CCC(O)COc1ccccc1.
What is the InChIKey of 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is KZVXUANZQAWMAR-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H38O5/c1-2-3-18-26(19-10-5-4-9-13-25(29)30)21(15-17-24(26)28)14-16-22(27)20-31-23-11-7-6-8-12-23/h6-8,11-12,15,22,27H,2-5,9-10,13-14,16-20H2,1H3,(H,29,30)/t22?,26-/m1/s1.
What are the key properties of 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid?
7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 430.59 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).