[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate

C12H18O3 — CID 11321772

IUPAC[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate
SMILESCC/C=C\CCOC(=O)C1CCCC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h3-4,10H,2,5-9H2,1H3/b4-3-
InChIKeyDFLMJIAINCTAIP-ARJAWSKDSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds5

About [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate

[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate (PubChem CID 11321772) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate
PubChem CID11321772
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate
SMILESCC/C=C\CCOC(=O)C1CCCC1=O
InChIInChI=1S/C12H18O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h3-4,10H,2,5-9H2,1H3/b4-3-
InChIKeyDFLMJIAINCTAIP-ARJAWSKDSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate?
The IUPAC name of [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate (CID 11321772) is [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate?
The canonical SMILES for [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate is CC/C=C\CCOC(=O)C1CCCC1=O.
What is the InChIKey of [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate?
The InChIKey is DFLMJIAINCTAIP-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-3-4-5-9-15-12(14)10-7-6-8-11(10)13/h3-4,10H,2,5-9H2,1H3/b4-3-.
What are the key properties of [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate?
[(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-hex-3-enyl] 2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11321772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).