ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate

C12H19NO3 — CID 11206886

IUPACethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate
SMILESC=CCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C12H19NO3/c1-3-5-8-12(11(14)16-4-2)9-6-7-10(12)13-15/h3,15H,1,4-9H2,2H3/b13-10+
InChIKeyFUDHEAXOMIKKSZ-JLHYYAGUSA-N
MW225.29 g/mol
LogP2.52
Rot. Bonds5

About ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate

ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate (PubChem CID 11206886) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate
PubChem CID11206886
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate
SMILESC=CCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C12H19NO3/c1-3-5-8-12(11(14)16-4-2)9-6-7-10(12)13-15/h3,15H,1,4-9H2,2H3/b13-10+
InChIKeyFUDHEAXOMIKKSZ-JLHYYAGUSA-N
XLogP2.52
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate (CID 11206886) is ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate is C=CCCC1(C(=O)OCC)CCC/C1=N\O.
What is the InChIKey of ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The InChIKey is FUDHEAXOMIKKSZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-8-12(11(14)16-4-2)9-6-7-10(12)13-15/h3,15H,1,4-9H2,2H3/b13-10+.
What are the key properties of ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-1-but-3-enyl-2-hydroxyiminocyclopentane-1-carboxylate is sourced from PubChem (CID 11206886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).