(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C11H18N2O3 — CID 166651462

IUPAC(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC(CC)=NOC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C11H18N2O3/c1-5-9(6-2)13-15-10(14)11(4)7-8(3)12-16-11/h5-7H2,1-4H3
InChIKeyGNEJEOQRHYFUPP-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.26
Rot. Bonds4

About (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651462) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651462
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCCC(CC)=NOC(=O)C1(C)CC(C)=NO1
InChIInChI=1S/C11H18N2O3/c1-5-9(6-2)13-15-10(14)11(4)7-8(3)12-16-11/h5-7H2,1-4H3
InChIKeyGNEJEOQRHYFUPP-UHFFFAOYSA-N
XLogP2.26
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.26
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 (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651462) is (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CCC(CC)=NOC(=O)C1(C)CC(C)=NO1.
What is the InChIKey of (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GNEJEOQRHYFUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-9(6-2)13-15-10(14)11(4)7-8(3)12-16-11/h5-7H2,1-4H3.
What are the key properties of (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).