1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

C9H13NO3 — CID 146987722

IUPAC1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
SMILESCOc1cc(C(=O)CC(C)C)on1
InChIInChI=1S/C9H13NO3/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h5-6H,4H2,1-3H3
InChIKeyAPOVLMAHWNKWTB-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.91
Rot. Bonds4

About 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one

1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (PubChem CID 146987722) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
PubChem CID146987722
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one
SMILESCOc1cc(C(=O)CC(C)C)on1
InChIInChI=1S/C9H13NO3/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h5-6H,4H2,1-3H3
InChIKeyAPOVLMAHWNKWTB-UHFFFAOYSA-N
XLogP1.91
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one (CID 146987722) is 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is COc1cc(C(=O)CC(C)C)on1.
What is the InChIKey of 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
The InChIKey is APOVLMAHWNKWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)4-7(11)8-5-9(12-3)10-13-8/h5-6H,4H2,1-3H3.
What are the key properties of 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one?
1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one has a molecular weight of 183.21 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 146987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).