4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole

C11H15NO — CID 122240209

IUPAC4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole
SMILESC#CC(C)(C)Cc1c(C)noc1C
InChIInChI=1S/C11H15NO/c1-6-11(4,5)7-10-8(2)12-13-9(10)3/h1H,7H2,2-5H3
InChIKeyZRVCZBDRPFVQEC-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.49
Rot. Bonds2

About 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole

4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole (PubChem CID 122240209) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole
PubChem CID122240209
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole
SMILESC#CC(C)(C)Cc1c(C)noc1C
InChIInChI=1S/C11H15NO/c1-6-11(4,5)7-10-8(2)12-13-9(10)3/h1H,7H2,2-5H3
InChIKeyZRVCZBDRPFVQEC-UHFFFAOYSA-N
XLogP2.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 122240201
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2,2-dimethylpropanethioamide
CID 82155360
4-(3,3-dimethylbutyl)-3,5-dimethyl-1,2-oxazole
CID 59539646
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-2-phenylpropan-1-amine
CID 82140365
(3,5-dimethyl-1,2-oxazol-4-yl)methylcyanamide
CID 79242568
N'-tert-butyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 103718793
3,4,5-trimethyl-1,2-oxazole
CID 25375
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79503728

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole (CID 122240209) is 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole is C#CC(C)(C)Cc1c(C)noc1C.
What is the InChIKey of 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZRVCZBDRPFVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-6-11(4,5)7-10-8(2)12-13-9(10)3/h1H,7H2,2-5H3.
What are the key properties of 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole?
4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 177.25 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 122240209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).