4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one

C12H13NO2 — CID 68979806

IUPAC4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1c1ccon1
InChIInChI=1S/C12H13NO2/c1-8-10(14)4-6-12(2,3)11(8)9-5-7-15-13-9/h4-7,11H,1H2,2-3H3
InChIKeyPKEUXYMYTYMJLR-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.48
Rot. Bonds1

About 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one (PubChem CID 68979806) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
PubChem CID68979806
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one
SMILESC=C1C(=O)C=CC(C)(C)C1c1ccon1
InChIInChI=1S/C12H13NO2/c1-8-10(14)4-6-12(2,3)11(8)9-5-7-15-13-9/h4-7,11H,1H2,2-3H3
InChIKeyPKEUXYMYTYMJLR-UHFFFAOYSA-N
XLogP2.48
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Cyclobutylisoxazole-5-carbaldehyde
CID 14366567
3-Cyclopentylisoxazole-5-carbaldehyde
CID 14366568
3-Isobutylisoxazole-5-carbaldehyde
CID 14366562
Isobutylisoxazole
CID 21085832
Butylisoxazol
CID 21279276
Hexylisoxazole
CID 54064436
3-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]-1,2-oxazole
CID 150684920
3-[1-(Trifluoromethyl)cyclobutyl]-1,2-oxazole
CID 153946861
3-(4,4-Difluorocyclohexyl)-1,2-oxazole
CID 153987075
3-(1-Fluoro-2-methylpropyl)-1,2-oxazole
CID 166858107
3-(6,6,6-Trifluoro-2,2-dimethylhexan-3-yl)-1,2-oxazole
CID 167004938
3-(3-Fluoro-1-bicyclo[1.1.1]pentanyl)-1,2-oxazole
CID 168863332

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one (CID 68979806) is 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one is C=C1C(=O)C=CC(C)(C)C1c1ccon1.
What is the InChIKey of 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
The InChIKey is PKEUXYMYTYMJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-8-10(14)4-6-12(2,3)11(8)9-5-7-15-13-9/h4-7,11H,1H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one has a molecular weight of 203.24 g/mol, XLogP of 2.48, 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-methylidene-5-(1,2-oxazol-3-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 68979806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).