5-Isobutyl-3,4-dimethylisoxazole

C9H15NO — CID 45099049

IUPAC3,4-dimethyl-5-(2-methylpropyl)-1,2-oxazole
SMILESCC1=C(ON=C1C)CC(C)C
InChIInChI=1S/C9H15NO/c1-6(2)5-9-7(3)8(4)10-11-9/h6H,5H2,1-4H3
InChIKeyXESKNLNCOUOMTA-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.80
Rot. Bonds2

About 5-Isobutyl-3,4-dimethylisoxazole

5-Isobutyl-3,4-dimethylisoxazole (PubChem CID 45099049) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3,4-dimethyl-5-(2-methylpropyl)-1,2-oxazole.

Molecular Properties

Compound Name5-Isobutyl-3,4-dimethylisoxazole
PubChem CID45099049
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3,4-dimethyl-5-(2-methylpropyl)-1,2-oxazole
SMILESCC1=C(ON=C1C)CC(C)C
InChIInChI=1S/C9H15NO/c1-6(2)5-9-7(3)8(4)10-11-9/h6H,5H2,1-4H3
InChIKeyXESKNLNCOUOMTA-UHFFFAOYSA-N
XLogP2.80
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity125

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-Isobutyl-3,4-dimethylisoxazole?
The IUPAC name of 5-Isobutyl-3,4-dimethylisoxazole (CID 45099049) is 3,4-dimethyl-5-(2-methylpropyl)-1,2-oxazole.
What is the SMILES notation for 5-Isobutyl-3,4-dimethylisoxazole?
The canonical SMILES for 5-Isobutyl-3,4-dimethylisoxazole is CC1=C(ON=C1C)CC(C)C.
What is the InChIKey of 5-Isobutyl-3,4-dimethylisoxazole?
The InChIKey is XESKNLNCOUOMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-6(2)5-9-7(3)8(4)10-11-9/h6H,5H2,1-4H3.
What are the key properties of 5-Isobutyl-3,4-dimethylisoxazole?
5-Isobutyl-3,4-dimethylisoxazole has a molecular weight of 153.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Isobutyl-3,4-dimethylisoxazole is sourced from PubChem (CID 45099049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).