3-methyl-4-(1,2-oxazol-4-yl)butan-2-one

C8H11NO2 — CID 79429663

IUPAC3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
SMILESCC(=O)C(C)Cc1cnoc1
InChIInChI=1S/C8H11NO2/c1-6(7(2)10)3-8-4-9-11-5-8/h4-6H,3H2,1-2H3
InChIKeyUFTSWHVOAITVJJ-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.44
Rot. Bonds3

About 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one

3-methyl-4-(1,2-oxazol-4-yl)butan-2-one (PubChem CID 79429663) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
PubChem CID79429663
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
SMILESCC(=O)C(C)Cc1cnoc1
InChIInChI=1S/C8H11NO2/c1-6(7(2)10)3-8-4-9-11-5-8/h4-6H,3H2,1-2H3
InChIKeyUFTSWHVOAITVJJ-UHFFFAOYSA-N
XLogP1.44
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
CID 79460234
3-(1,2-oxazol-4-ylmethyl)pentan-2-ol
CID 79424055
(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
2-methyl-3-[4-(1,2-oxazol-4-yl)phenyl]propanamide
CID 66848473
3-(1,2-oxazol-4-yl)propanoic acid
CID 23006336
4-[1-(difluoromethyl)pyrazol-4-yl]-3-methylbutan-2-one
CID 178057972
1-(1,2-oxazol-4-ylmethylamino)propan-2-ol
CID 60869048
2-[4-(1,2-oxazol-4-ylmethyl)piperazin-1-yl]propanoic acid
CID 62312277
2-amino-3-(1,2-oxazol-4-ylmethylsulfanyl)propanoic acid
CID 60869400
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-(1,2-oxazol-4-yl)butanoic acid
CID 45099096

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one?
The IUPAC name of 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one (CID 79429663) is 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one?
The canonical SMILES for 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one is CC(=O)C(C)Cc1cnoc1.
What is the InChIKey of 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one?
The InChIKey is UFTSWHVOAITVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(7(2)10)3-8-4-9-11-5-8/h4-6H,3H2,1-2H3.
What are the key properties of 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one?
3-methyl-4-(1,2-oxazol-4-yl)butan-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,2-oxazol-4-yl)butan-2-one is sourced from PubChem (CID 79429663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).