(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C22H28O4 — CID 70389922

IUPAC(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)Cc1ccccc1
InChIInChI=1S/C22H28O4/c23-19(16-17-8-4-3-5-9-17)14-12-18-13-15-21(24)20(18)10-6-1-2-7-11-22(25)26/h1,3-6,8-9,13,19-20,23H,2,7,10-12,14-16H2,(H,25,26)/b6-1-/t19?,20-/m1/s1
InChIKeyDIQCEHKMWVUQQZ-XNIDZOCISA-N
MW356.46 g/mol
LogP4.09
Rot. Bonds11

About (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 70389922) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID70389922
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)Cc1ccccc1
InChIInChI=1S/C22H28O4/c23-19(16-17-8-4-3-5-9-17)14-12-18-13-15-21(24)20(18)10-6-1-2-7-11-22(25)26/h1,3-6,8-9,13,19-20,23H,2,7,10-12,14-16H2,(H,25,26)/b6-1-/t19?,20-/m1/s1
InChIKeyDIQCEHKMWVUQQZ-XNIDZOCISA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 66692243
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxybutyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390089
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylpropyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70389911
N-cyclopropyl-7-[(1R)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 146900873
(Z)-N-cyclopropyl-7-[(1R)-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 70798797
(Z)-7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-8,8,8-trifluorooctyl]-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 70390069
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid;dihydrochloride
CID 138503362
ethane;(Z)-7-[(1R,3R)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoic acid
CID 144918300
(Z)-7-[(1S,2R,3R,5S)-3-hydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]-5-methylcyclopentyl]hept-5-enoic acid
CID 118372718
(E)-7-[5-hydroxy-2-[(E)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 20527904
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 95065561

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 70389922) is (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1C(=O)CC=C1CCC(O)Cc1ccccc1.
What is the InChIKey of (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is DIQCEHKMWVUQQZ-XNIDZOCISA-N. The full InChI is InChI=1S/C22H28O4/c23-19(16-17-8-4-3-5-9-17)14-12-18-13-15-21(24)20(18)10-6-1-2-7-11-22(25)26/h1,3-6,8-9,13,19-20,23H,2,7,10-12,14-16H2,(H,25,26)/b6-1-/t19?,20-/m1/s1.
What are the key properties of (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R)-2-(3-hydroxy-4-phenylbutyl)-5-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 70389922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).