7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C21H28O3 — CID 70007525

IUPAC7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(C=CC2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28O3/c1-16-8-10-17(11-9-16)12-13-18-14-15-20(22)19(18)6-4-2-3-5-7-21(23)24/h8-13,18-19H,2-7,14-15H2,1H3,(H,23,24)
InChIKeySZMOPALFECNQBH-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.03
Rot. Bonds9

About 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70007525) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70007525
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(C=CC2CCC(=O)C2CCCCCCC(=O)O)cc1
InChIInChI=1S/C21H28O3/c1-16-8-10-17(11-9-16)12-13-18-14-15-20(22)19(18)6-4-2-3-5-7-21(23)24/h8-13,18-19H,2-7,14-15H2,1H3,(H,23,24)
InChIKeySZMOPALFECNQBH-UHFFFAOYSA-N
XLogP5.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70004254
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[(1R,5R)-2-oxo-5-[2-(1,3-thiazol-2-yl)ethenyl]cyclopentyl]heptanoic acid
CID 70005807
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
CID 22977926
7-[2-[2-(4-chloro-2,3,5,6-tetrafluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 73454004
7-[(1S,2S)-2-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70006548

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 70007525) is 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is Cc1ccc(C=CC2CCC(=O)C2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SZMOPALFECNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-16-8-10-17(11-9-16)12-13-18-14-15-20(22)19(18)6-4-2-3-5-7-21(23)24/h8-13,18-19H,2-7,14-15H2,1H3,(H,23,24).
What are the key properties of 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 328.45 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70007525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).