About [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate (PubChem CID 163193116) has the molecular formula C22H28O5
and a molecular weight of 372.46 g/mol. Its IUPAC name is [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate.
Molecular Properties
| Compound Name | [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate |
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| PubChem CID | 163193116 |
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| Molecular Formula | C22H28O5 |
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| Molecular Weight | 372.46 g/mol |
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| Exact Mass | 372.19 |
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| IUPAC Name | [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate |
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| SMILES | CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H]1CCC(=O)O1 |
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| InChI | InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22+/m1/s1 |
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| InChIKey | HSBZTFDKHKMFDC-VDMXSLIGSA-N |
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| XLogP | 4.14 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 372.46 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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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Analyze [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate (CID 163193116) is [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate is CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H]1CCC(=O)O1.
What is the InChIKey of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate?
The InChIKey is HSBZTFDKHKMFDC-VDMXSLIGSA-N. The full InChI is InChI=1S/C22H28O5/c1-3-4-5-6-7-8-15-22(27-17(2)23)16-14-20(24)19(22)11-9-10-18-12-13-21(25)26-18/h7-11,14,16,18H,3-6,12-13,15H2,1-2H3/b8-7-,10-9-,19-11-/t18-,22+/m1/s1.
What are the key properties of [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate?
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate has a molecular weight of 372.46 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-[(Z)-3-[(2S)-5-oxooxolan-2-yl]prop-2-enylidene]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 163193116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).