3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one

C6H9NO3 — CID 70372085

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one
SMILESCC(C)(CO)C1=NOC1=O
InChIInChI=1S/C6H9NO3/c1-6(2,3-8)4-5(9)10-7-4/h8H,3H2,1-2H3
InChIKeyXMYSSSRSUYJQIY-UHFFFAOYSA-N
MW143.14 g/mol
LogP-0.08
Rot. Bonds2

About 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one

3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one (PubChem CID 70372085) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one
PubChem CID70372085
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one
SMILESCC(C)(CO)C1=NOC1=O
InChIInChI=1S/C6H9NO3/c1-6(2,3-8)4-5(9)10-7-4/h8H,3H2,1-2H3
InChIKeyXMYSSSRSUYJQIY-UHFFFAOYSA-N
XLogP-0.08
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one (CID 70372085) is 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one is CC(C)(CO)C1=NOC1=O.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one?
The InChIKey is XMYSSSRSUYJQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c1-6(2,3-8)4-5(9)10-7-4/h8H,3H2,1-2H3.
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one?
3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one has a molecular weight of 143.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)oxazet-4-one is sourced from PubChem (CID 70372085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).