ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate

C14H23NO3 — CID 11172817

IUPACethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate
SMILESC=CCCCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-10-14(13(16)18-4-2)11-8-9-12(14)15-17/h3,17H,1,4-11H2,2H3/b15-12+
InChIKeyGUCDKNCTAMEDQH-NTCAYCPXSA-N
MW253.34 g/mol
LogP3.30
Rot. Bonds7

About ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate

ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate (PubChem CID 11172817) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate
PubChem CID11172817
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate
SMILESC=CCCCCC1(C(=O)OCC)CCC/C1=N\O
InChIInChI=1S/C14H23NO3/c1-3-5-6-7-10-14(13(16)18-4-2)11-8-9-12(14)15-17/h3,17H,1,4-11H2,2H3/b15-12+
InChIKeyGUCDKNCTAMEDQH-NTCAYCPXSA-N
XLogP3.30
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The IUPAC name of ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate (CID 11172817) is ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate is C=CCCCCC1(C(=O)OCC)CCC/C1=N\O.
What is the InChIKey of ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
The InChIKey is GUCDKNCTAMEDQH-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H23NO3/c1-3-5-6-7-10-14(13(16)18-4-2)11-8-9-12(14)15-17/h3,17H,1,4-11H2,2H3/b15-12+.
What are the key properties of ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate?
ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-1-hex-5-enyl-2-hydroxyiminocyclopentane-1-carboxylate is sourced from PubChem (CID 11172817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).