4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one

C11H13NO2 — CID 18320290

IUPAC4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(c2ccon2)C1
InChIInChI=1S/C11H13NO2/c1-11(2)5-3-10(13)8(7-11)9-4-6-14-12-9/h3-6,8H,7H2,1-2H3
InChIKeyJCTGLHMBZJRNLB-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.31
Rot. Bonds1

About 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one

4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one (PubChem CID 18320290) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
PubChem CID18320290
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)C(c2ccon2)C1
InChIInChI=1S/C11H13NO2/c1-11(2)5-3-10(13)8(7-11)9-4-6-14-12-9/h3-6,8H,7H2,1-2H3
InChIKeyJCTGLHMBZJRNLB-UHFFFAOYSA-N
XLogP2.31
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one (CID 18320290) is 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one is CC1(C)C=CC(=O)C(c2ccon2)C1.
What is the InChIKey of 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The InChIKey is JCTGLHMBZJRNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(2)5-3-10(13)8(7-11)9-4-6-14-12-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one has a molecular weight of 191.23 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(1,2-oxazol-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 18320290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).