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

C13H22N2O3 — CID 166651487

IUPAC[(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)CCC(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-9(2)6-7-10(3)14-17-12(16)13(5)8-11(4)15-18-13/h9H,6-8H2,1-5H3/b14-10+
InChIKeyCTGDWKXCSTZCJW-GXDHUFHOSA-N
MW254.33 g/mol
LogP2.90
Rot. Bonds5

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

[(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651487) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651487
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name[(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)CCC(C)C)C1
InChIInChI=1S/C13H22N2O3/c1-9(2)6-7-10(3)14-17-12(16)13(5)8-11(4)15-18-13/h9H,6-8H2,1-5H3/b14-10+
InChIKeyCTGDWKXCSTZCJW-GXDHUFHOSA-N
XLogP2.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.90
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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Related Compounds

[(E)-1,1,1-trifluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651464
[(E)-1,1-difluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651465
[(E)-1-fluoropropan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651695
[(E)-3-fluorobutan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651696
[(E)-1-fluoropropan-2-ylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167387492
[(E)-1-fluoropropan-2-ylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167387548
(propan-2-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651432
[(E)-propylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651433
[(E)-butylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651434
[(E)-2-methylpropylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651435
(pentan-3-ylideneamino) 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651462
[(E)-1-cyclopropylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651463

Frequently Asked Questions

What is the IUPAC name of [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651487) is [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(\C)CCC(C)C)C1.
What is the InChIKey of [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is CTGDWKXCSTZCJW-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)6-7-10(3)14-17-12(16)13(5)8-11(4)15-18-13/h9H,6-8H2,1-5H3/b14-10+.
What are the key properties of [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-methylhexan-2-ylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).