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

C20H28O3 — CID 23654841

IUPAC(E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
InChIKeyVHRUMKCAEVRUBK-XOVNXQNQSA-N
MW316.44 g/mol
LogP5.01
Rot. Bonds11

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

(E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (PubChem CID 23654841) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
PubChem CID23654841
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
SMILESCCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
InChIKeyVHRUMKCAEVRUBK-XOVNXQNQSA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.01
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 (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid (CID 23654841) is (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is CCCCC/C=C/C=C1\C(=O)C=C[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
The InChIKey is VHRUMKCAEVRUBK-XOVNXQNQSA-N. The full InChI is InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1.
What are the key properties of (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid?
(E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,5Z)-5-[(E)-oct-2-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid is sourced from PubChem (CID 23654841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).