7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

C22H28O3 — CID 70005957

IUPAC7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESC=Cc1cccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)c1
InChIInChI=1S/C22H28O3/c1-2-17-8-7-9-18(16-17)12-13-19-14-15-21(23)20(19)10-5-3-4-6-11-22(24)25/h2,7-9,12-13,16,19-20H,1,3-6,10-11,14-15H2,(H,24,25)/t19-,20+/m0/s1
InChIKeyQLAKRQHVOLHANA-VQTJNVASSA-N
MW340.46 g/mol
LogP5.36
Rot. Bonds10

About 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid

7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 70005957) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID70005957
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
SMILESC=Cc1cccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)c1
InChIInChI=1S/C22H28O3/c1-2-17-8-7-9-18(16-17)12-13-19-14-15-21(23)20(19)10-5-3-4-6-11-22(24)25/h2,7-9,12-13,16,19-20H,1,3-6,10-11,14-15H2,(H,24,25)/t19-,20+/m0/s1
InChIKeyQLAKRQHVOLHANA-VQTJNVASSA-N
XLogP5.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.36
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-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[(1R,5R)-2-oxo-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]cyclopentyl]heptanoic acid
CID 70006918
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
7-[(1R,2R)-2-[2-[4-(carbamoylamino)phenyl]ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70004254
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005857
6-[2-[(1S,2S)-2-(6-carboxyhexyl)-3-oxocyclopentyl]ethenyl]-2-oxochromene-3-carboxylic acid
CID 22977926
7-[(1S,2S)-2-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70006548
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[3-hydroxy-5-oxo-2-(2-phenylethenyl)cyclopentyl]heptanoic acid
CID 70006233

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid (CID 70005957) is 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is C=Cc1cccc(C=C[C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is QLAKRQHVOLHANA-VQTJNVASSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-17-8-7-9-18(16-17)12-13-19-14-15-21(23)20(19)10-5-3-4-6-11-22(24)25/h2,7-9,12-13,16,19-20H,1,3-6,10-11,14-15H2,(H,24,25)/t19-,20+/m0/s1.
What are the key properties of 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid?
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 70005957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).