5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid

C18H26O3 — CID 71613526

IUPAC5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCC(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-11-16-15(13-14-17(16)19)10-8-9-12-18(20)21/h6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,20,21)/b7-6+,16-11+/t15-/m0/s1
InChIKeyPCBMOOTXFSRAOQ-RLTIYUTQSA-N
MW290.40 g/mol
LogP4.45
Rot. Bonds10

About 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid

5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid (PubChem CID 71613526) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid
PubChem CID71613526
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid
SMILESCCCCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCC(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-11-16-15(13-14-17(16)19)10-8-9-12-18(20)21/h6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,20,21)/b7-6+,16-11+/t15-/m0/s1
InChIKeyPCBMOOTXFSRAOQ-RLTIYUTQSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The IUPAC name of 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid (CID 71613526) is 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The canonical SMILES for 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid is CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1CCCCC(=O)O.
What is the InChIKey of 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
The InChIKey is PCBMOOTXFSRAOQ-RLTIYUTQSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-6-7-11-16-15(13-14-17(16)19)10-8-9-12-18(20)21/h6-7,11,13-15H,2-5,8-10,12H2,1H3,(H,20,21)/b7-6+,16-11+/t15-/m0/s1.
What are the key properties of 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid?
5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid has a molecular weight of 290.40 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,5E)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]pentanoic acid is sourced from PubChem (CID 71613526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).