7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C22H30O4 — CID 70005947

IUPAC7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1cccc(C=CC2C(O)CC(=O)C2CCCCCCC(=O)O)c1C
InChIInChI=1S/C22H30O4/c1-15-8-7-9-17(16(15)2)12-13-19-18(20(23)14-21(19)24)10-5-3-4-6-11-22(25)26/h7-9,12-13,18-19,21,24H,3-6,10-11,14H2,1-2H3,(H,25,26)
InChIKeyCWJRGMIUYHKTIF-UHFFFAOYSA-N
MW358.48 g/mol
LogP4.31
Rot. Bonds9

About 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 70005947) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID70005947
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1cccc(C=CC2C(O)CC(=O)C2CCCCCCC(=O)O)c1C
InChIInChI=1S/C22H30O4/c1-15-8-7-9-17(16(15)2)12-13-19-18(20(23)14-21(19)24)10-5-3-4-6-11-22(25)26/h7-9,12-13,18-19,21,24H,3-6,10-11,14H2,1-2H3,(H,25,26)
InChIKeyCWJRGMIUYHKTIF-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 70005947) is 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is Cc1cccc(C=CC2C(O)CC(=O)C2CCCCCCC(=O)O)c1C.
What is the InChIKey of 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is CWJRGMIUYHKTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-15-8-7-9-17(16(15)2)12-13-19-18(20(23)14-21(19)24)10-5-3-4-6-11-22(25)26/h7-9,12-13,18-19,21,24H,3-6,10-11,14H2,1-2H3,(H,25,26).
What are the key properties of 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 358.48 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(2,3-dimethylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70005947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).