7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid

C19H26O4 — CID 58681361

IUPAC7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C19H26O4/c1-13-8-10-14(11-9-13)19-15(16(20)12-17(19)21)6-4-2-3-5-7-18(22)23/h8-11,15,17,19,21H,2-7,12H2,1H3,(H,22,23)/t15-,17+,19+/m0/s1
InChIKeyIGUNXCGYTAJBBB-KVSKMBFKSA-N
MW318.41 g/mol
LogP3.45
Rot. Bonds8

About 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid

7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid (PubChem CID 58681361) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid
PubChem CID58681361
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C19H26O4/c1-13-8-10-14(11-9-13)19-15(16(20)12-17(19)21)6-4-2-3-5-7-18(22)23/h8-11,15,17,19,21H,2-7,12H2,1H3,(H,22,23)/t15-,17+,19+/m0/s1
InChIKeyIGUNXCGYTAJBBB-KVSKMBFKSA-N
XLogP3.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid (CID 58681361) is 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid is Cc1ccc([C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid?
The InChIKey is IGUNXCGYTAJBBB-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H26O4/c1-13-8-10-14(11-9-13)19-15(16(20)12-17(19)21)6-4-2-3-5-7-18(22)23/h8-11,15,17,19,21H,2-7,12H2,1H3,(H,22,23)/t15-,17+,19+/m0/s1.
What are the key properties of 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid has a molecular weight of 318.41 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R)-3-hydroxy-2-(4-methylphenyl)-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 58681361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).