7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid

C24H32O4 — CID 70007533

IUPAC7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCc1ccc(C(=O)C=C[C@@H]2CCC(=O)[C@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H32O4/c1-2-7-18-10-12-20(13-11-18)22(25)16-14-19-15-17-23(26)21(19)8-5-3-4-6-9-24(27)28/h10-14,16,19,21H,2-9,15,17H2,1H3,(H,27,28)/t19-,21+/m1/s1
InChIKeyWYOGHQRWEQWURC-CTNGQTDRSA-N
MW384.52 g/mol
LogP5.40
Rot. Bonds12

About 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid

7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 70007533) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
PubChem CID70007533
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCc1ccc(C(=O)C=C[C@@H]2CCC(=O)[C@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C24H32O4/c1-2-7-18-10-12-20(13-11-18)22(25)16-14-19-15-17-23(26)21(19)8-5-3-4-6-9-24(27)28/h10-14,16,19,21H,2-9,15,17H2,1H3,(H,27,28)/t19-,21+/m1/s1
InChIKeyWYOGHQRWEQWURC-CTNGQTDRSA-N
XLogP5.40
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.40
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-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007526
7-[2-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
7-[(1S,2S)-2-[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70006548
7-[(1S,2S)-2-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005649
7-[2-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18624031
7-[(1S,2S)-2-[3-(3-fluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005857
7-[2-[(E)-3-(2,5-difluorophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 18623941
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
7-[2-[3-(3-fluoro-5-nitrophenyl)-3-oxoprop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70005816
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
7-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[(1S,2S)-2-[2-(4-fluorophenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 54013049

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid (CID 70007533) is 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid is CCCc1ccc(C(=O)C=C[C@@H]2CCC(=O)[C@H]2CCCCCCC(=O)O)cc1.
What is the InChIKey of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is WYOGHQRWEQWURC-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H32O4/c1-2-7-18-10-12-20(13-11-18)22(25)16-14-19-15-17-23(26)21(19)8-5-3-4-6-9-24(27)28/h10-14,16,19,21H,2-9,15,17H2,1H3,(H,27,28)/t19-,21+/m1/s1.
What are the key properties of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 384.52 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70007533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).