2-(3-methylbut-1-ynyl)-1,3-oxazole

C8H9NO — CID 59202108

IUPAC2-(3-methylbut-1-ynyl)-1,3-oxazole
SMILESCC(C)C#Cc1ncco1
InChIInChI=1S/C8H9NO/c1-7(2)3-4-8-9-5-6-10-8/h5-7H,1-2H3
InChIKeyCZCUUVUHPBBYLO-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.68
Rot. Bonds

About 2-(3-methylbut-1-ynyl)-1,3-oxazole

2-(3-methylbut-1-ynyl)-1,3-oxazole (PubChem CID 59202108) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methylbut-1-ynyl)-1,3-oxazole
PubChem CID59202108
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-(3-methylbut-1-ynyl)-1,3-oxazole
SMILESCC(C)C#Cc1ncco1
InChIInChI=1S/C8H9NO/c1-7(2)3-4-8-9-5-6-10-8/h5-7H,1-2H3
InChIKeyCZCUUVUHPBBYLO-UHFFFAOYSA-N
XLogP1.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-oxazol-2-yl)ethynyl]-1,3-oxazole
CID 90278010
2-(1,3-oxazol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 135075382
2-methyl-5-(3-methylbut-1-ynyl)pyrimidine
CID 135273972
4-(3-methylbut-1-ynyl)pyridazine
CID 90442303
2-(3-methylbut-1-ynyl)furan
CID 59202131
ethane;2-propan-2-yl-1,3-oxazole
CID 143094389
2-(1,3-oxazol-2-yl)propanenitrile
CID 119087354
(1S)-1-(1,3-oxazol-2-yl)ethanamine
CID 28924825
2-[(1R)-1-iodoethyl]-1,3-oxazole
CID 149131745
1-(1,3-oxazol-2-yl)ethanethiol
CID 142401633
carbon dioxide;2-ethynyl-1,3-oxazole
CID 159343815
2-[(2S)-butan-2-yl]-1,3-oxazole
CID 89019255

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)-1,3-oxazole?
The IUPAC name of 2-(3-methylbut-1-ynyl)-1,3-oxazole (CID 59202108) is 2-(3-methylbut-1-ynyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-methylbut-1-ynyl)-1,3-oxazole?
The canonical SMILES for 2-(3-methylbut-1-ynyl)-1,3-oxazole is CC(C)C#Cc1ncco1.
What is the InChIKey of 2-(3-methylbut-1-ynyl)-1,3-oxazole?
The InChIKey is CZCUUVUHPBBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-7(2)3-4-8-9-5-6-10-8/h5-7H,1-2H3.
What are the key properties of 2-(3-methylbut-1-ynyl)-1,3-oxazole?
2-(3-methylbut-1-ynyl)-1,3-oxazole has a molecular weight of 135.17 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-ynyl)-1,3-oxazole is sourced from PubChem (CID 59202108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).