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

C26H38O5 — CID 18636738

IUPAC7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CC[C@H](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+/m0/s1
InChIKeyKZVXUANZQAWMAR-BKMJKUGQSA-N
MW430.59 g/mol
LogP5.71
Rot. Bonds16

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

7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636738) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636738
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CC[C@H](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+/m0/s1
InChIKeyKZVXUANZQAWMAR-BKMJKUGQSA-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'}

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

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Related Compounds

7-[(1R)-1-butyl-2-(3-hydroxy-4-phenoxybutyl)-5-oxocyclopent-2-en-1-yl]heptanoic acid
CID 18636715
1-phenoxytetradecan-2-ol
CID 11609222
1-phenoxyheptan-2-ol
CID 12731443
5-hexyl-3-(2-hydroxy-3-phenoxypropyl)-5-methylimidazolidine-2,4-dione
CID 18275453
7-[(2-hydroxy-3-phenoxypropyl)amino]heptanoic acid
CID 3304910
phenoxybenzene;tetradecanoic acid
CID 175422794
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
9-phenoxynonanoic acid
CID 15887638
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
6-hydroxy-2,2-dimethyl-7-phenoxyheptan-3-one
CID 10977882
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
butyl-(2-hydroxy-3-phenoxypropyl)carbamic acid
CID 173251132

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 18636738) is 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCC[C@]1(CCCCCCC(=O)O)C(=O)CC=C1CC[C@H](O)COc1ccccc1.
What is the InChIKey of 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is KZVXUANZQAWMAR-BKMJKUGQSA-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+/m0/s1.
What are the key properties of 7-[(1R)-1-butyl-2-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
7-[(1R)-1-butyl-2-[(3S)-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-[(3S)-3-hydroxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).