[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C10H16N2O3 — CID 166651434

IUPAC[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C10H16N2O3/c1-4-5-6-11-14-9(13)10(3)7-8(2)12-15-10/h6H,4-5,7H2,1-3H3/b11-6+
InChIKeyGXSJMXSZASJALH-IZZDOVSWSA-N
MW212.25 g/mol
LogP1.87
Rot. Bonds4

About [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651434) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651434
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC/C=N/OC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C10H16N2O3/c1-4-5-6-11-14-9(13)10(3)7-8(2)12-15-10/h6H,4-5,7H2,1-3H3/b11-6+
InChIKeyGXSJMXSZASJALH-IZZDOVSWSA-N
XLogP1.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651434) is [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CCC/C=N/OC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GXSJMXSZASJALH-IZZDOVSWSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-5-6-11-14-9(13)10(3)7-8(2)12-15-10/h6H,4-5,7H2,1-3H3/b11-6+.
What are the key properties of [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).