7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid

C22H30O4S — CID 54223374

IUPAC7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1=C(CCC(O)CSc2ccccc2)CCC1=O
InChIInChI=1S/C22H30O4S/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,18,23H,1-2,6-7,10-16H2,(H,25,26)
InChIKeyQEEDTFQKEWTCNJ-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.00
Rot. Bonds13

About 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid

7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid (PubChem CID 54223374) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid
PubChem CID54223374
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid
SMILESO=C(O)CCCCCCC1=C(CCC(O)CSc2ccccc2)CCC1=O
InChIInChI=1S/C22H30O4S/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,18,23H,1-2,6-7,10-16H2,(H,25,26)
InChIKeyQEEDTFQKEWTCNJ-UHFFFAOYSA-N
XLogP5.00
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic 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

11-(Phenylthio)undecanoic acid
CID 4109674
2-Phenylsulfanyldecanoic acid
CID 12475805
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
8-Acetyl-12-hydroxy-13-(4-fluorophenylthio)tridecanoic Acid
CID 22759266
7-[2-[3-Hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoic acid
CID 53660536
Methyl 7-[2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]-5-oxocyclopenten-1-yl]heptanoate
CID 53792251
Methyl 7-[2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-oxocyclopenten-1-yl]heptanoate
CID 53807711
methyl 7-[(2S)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-5-oxocyclopent-3-en-1-yl]heptanoate
CID 141945845
7-[(2S)-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 141945858
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745
Octadecanethioic acid, 12-hydroxy-, S-phenyl ester
CID 12282853
methyl (6R,7S)-6-hydroxy-7-methyl-8-oxo-8-phenylsulfanyloctanoate
CID 102351016

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The IUPAC name of 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid (CID 54223374) is 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid is O=C(O)CCCCCCC1=C(CCC(O)CSc2ccccc2)CCC1=O.
What is the InChIKey of 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid?
The InChIKey is QEEDTFQKEWTCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4S/c23-18(16-27-19-8-4-3-5-9-19)14-12-17-13-15-21(24)20(17)10-6-1-2-7-11-22(25)26/h3-5,8-9,18,23H,1-2,6-7,10-16H2,(H,25,26).
What are the key properties of 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid?
7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid has a molecular weight of 390.55 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-hydroxy-4-phenylsulfanylbutyl)-5-oxocyclopenten-1-yl]heptanoic acid is sourced from PubChem (CID 54223374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).