ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate

C14H19NO4 — CID 5469556

IUPACethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/C1=CC(=O)C2CC1C2(C)C
InChIInChI=1S/C14H19NO4/c1-4-18-13(17)8-19-15-7-9-5-12(16)11-6-10(9)14(11,2)3/h5,7,10-11H,4,6,8H2,1-3H3/b15-7+
InChIKeyKLTWOVVNRHJQKX-VIZOYTHASA-N
MW265.31 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate

ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate (PubChem CID 5469556) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate
PubChem CID5469556
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate
SMILESCCOC(=O)CO/N=C/C1=CC(=O)C2CC1C2(C)C
InChIInChI=1S/C14H19NO4/c1-4-18-13(17)8-19-15-7-9-5-12(16)11-6-10(9)14(11,2)3/h5,7,10-11H,4,6,8H2,1-3H3/b15-7+
InChIKeyKLTWOVVNRHJQKX-VIZOYTHASA-N
XLogP1.72
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate?
The IUPAC name of ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate (CID 5469556) is ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate.
What is the SMILES notation for ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate?
The canonical SMILES for ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate is CCOC(=O)CO/N=C/C1=CC(=O)C2CC1C2(C)C.
What is the InChIKey of ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate?
The InChIKey is KLTWOVVNRHJQKX-VIZOYTHASA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-18-13(17)8-19-15-7-9-5-12(16)11-6-10(9)14(11,2)3/h5,7,10-11H,4,6,8H2,1-3H3/b15-7+.
What are the key properties of ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate?
ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate has a molecular weight of 265.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]oxyacetate is sourced from PubChem (CID 5469556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).