(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

C19H26O3 — CID 44575266

IUPAC(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H26O3/c1-2-3-4-5-9-12-17-16(14-15-18(17)20)11-8-6-7-10-13-19(21)22/h5-6,8-9,12,14-16H,2-4,7,10-11,13H2,1H3,(H,21,22)/b8-6-,9-5+,17-12+/t16-/m0/s1
InChIKeyINEIMIXCEXXGGJ-WKIPAOMUSA-N
MW302.41 g/mol
LogP4.62
Rot. Bonds10

About (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 44575266) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID44575266
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C19H26O3/c1-2-3-4-5-9-12-17-16(14-15-18(17)20)11-8-6-7-10-13-19(21)22/h5-6,8-9,12,14-16H,2-4,7,10-11,13H2,1H3,(H,21,22)/b8-6-,9-5+,17-12+/t16-/m0/s1
InChIKeyINEIMIXCEXXGGJ-WKIPAOMUSA-N
XLogP4.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 44575266) is (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is INEIMIXCEXXGGJ-WKIPAOMUSA-N. The full InChI is InChI=1S/C19H26O3/c1-2-3-4-5-9-12-17-16(14-15-18(17)20)11-8-6-7-10-13-19(21)22/h5-6,8-9,12,14-16H,2-4,7,10-11,13H2,1H3,(H,21,22)/b8-6-,9-5+,17-12+/t16-/m0/s1.
What are the key properties of (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 302.41 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,5E)-5-[(E)-hept-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 44575266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).