7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

C23H30O4 — CID 18624031

IUPAC7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(C(=O)/C=C/C2CCC(=O)C2CCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C23H30O4/c1-16-9-12-19(17(2)15-16)21(24)13-10-18-11-14-22(25)20(18)7-5-3-4-6-8-23(26)27/h9-10,12-13,15,18,20H,3-8,11,14H2,1-2H3,(H,26,27)/b13-10+
InChIKeyZFHBYWRLLGPGGM-JLHYYAGUSA-N
MW370.49 g/mol
LogP5.06
Rot. Bonds10

About 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid

7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 18624031) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID18624031
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCc1ccc(C(=O)/C=C/C2CCC(=O)C2CCCCCCC(=O)O)c(C)c1
InChIInChI=1S/C23H30O4/c1-16-9-12-19(17(2)15-16)21(24)13-10-18-11-14-22(25)20(18)7-5-3-4-6-8-23(26)27/h9-10,12-13,15,18,20H,3-8,11,14H2,1-2H3,(H,26,27)/b13-10+
InChIKeyZFHBYWRLLGPGGM-JLHYYAGUSA-N
XLogP5.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18623941
7-[(1S,2S)-2-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70006548
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005857
7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005649
7-[2-[2-(4-fluoro-3-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70006393
7-[(1R,2R)-2-[2-(3-ethenylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70005957
7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005816
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 18624031) is 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is Cc1ccc(C(=O)/C=C/C2CCC(=O)C2CCCCCCC(=O)O)c(C)c1.
What is the InChIKey of 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is ZFHBYWRLLGPGGM-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H30O4/c1-16-9-12-19(17(2)15-16)21(24)13-10-18-11-14-22(25)20(18)7-5-3-4-6-8-23(26)27/h9-10,12-13,15,18,20H,3-8,11,14H2,1-2H3,(H,26,27)/b13-10+.
What are the key properties of 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid?
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 370.49 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 18624031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).