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

C8H11NO2 — CID 54279222

IUPAC3-methyl-3-(1,3-oxazol-2-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1ncco1
InChIInChI=1S/C8H11NO2/c1-6(10)8(2,3)7-9-4-5-11-7/h4-5H,1-3H3
InChIKeyRPPMAQMITJTNHO-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.54
Rot. Bonds2

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

3-methyl-3-(1,3-oxazol-2-yl)butan-2-one (PubChem CID 54279222) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(1,3-oxazol-2-yl)butan-2-one
PubChem CID54279222
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-methyl-3-(1,3-oxazol-2-yl)butan-2-one
SMILESCC(=O)C(C)(C)c1ncco1
InChIInChI=1S/C8H11NO2/c1-6(10)8(2,3)7-9-4-5-11-7/h4-5H,1-3H3
InChIKeyRPPMAQMITJTNHO-UHFFFAOYSA-N
XLogP1.54
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one?
The IUPAC name of 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one (CID 54279222) is 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one is CC(=O)C(C)(C)c1ncco1.
What is the InChIKey of 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one?
The InChIKey is RPPMAQMITJTNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-6(10)8(2,3)7-9-4-5-11-7/h4-5H,1-3H3.
What are the key properties of 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one?
3-methyl-3-(1,3-oxazol-2-yl)butan-2-one has a molecular weight of 153.18 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(1,3-oxazol-2-yl)butan-2-one is sourced from PubChem (CID 54279222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).