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

C26H36O4 — CID 70007526

IUPAC7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCCc1ccc(C(=O)C=C[C@@H]2CCC(=O)[C@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C26H36O4/c1-2-3-6-9-20-12-14-22(15-13-20)24(27)18-16-21-17-19-25(28)23(21)10-7-4-5-8-11-26(29)30/h12-16,18,21,23H,2-11,17,19H2,1H3,(H,29,30)/t21-,23+/m1/s1
InChIKeyRLWVDDSNKICMCO-GGAORHGYSA-N
MW412.57 g/mol
LogP6.18
Rot. Bonds14

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

7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid (PubChem CID 70007526) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
PubChem CID70007526
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
SMILESCCCCCc1ccc(C(=O)C=C[C@@H]2CCC(=O)[C@H]2CCCCCCC(=O)O)cc1
InChIInChI=1S/C26H36O4/c1-2-3-6-9-20-12-14-22(15-13-20)24(27)18-16-21-17-19-25(28)23(21)10-7-4-5-8-11-26(29)30/h12-16,18,21,23H,2-11,17,19H2,1H3,(H,29,30)/t21-,23+/m1/s1
InChIKeyRLWVDDSNKICMCO-GGAORHGYSA-N
XLogP6.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.18
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-propylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 70007533
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-oxo-5-[(E)-2-(4-propylphenyl)ethenyl]cyclopentyl]heptanoic acid
CID 18624017
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-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938
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-[2-[(E)-2-(4-benzoylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 18624052
7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid (CID 70007526) is 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid is CCCCCc1ccc(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-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
The InChIKey is RLWVDDSNKICMCO-GGAORHGYSA-N. The full InChI is InChI=1S/C26H36O4/c1-2-3-6-9-20-12-14-22(15-13-20)24(27)18-16-21-17-19-25(28)23(21)10-7-4-5-8-11-26(29)30/h12-16,18,21,23H,2-11,17,19H2,1H3,(H,29,30)/t21-,23+/m1/s1.
What are the key properties of 7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid?
7-[(1S,5S)-2-oxo-5-[3-oxo-3-(4-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.18, 14 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-pentylphenyl)prop-1-enyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70007526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).