3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole

C13H19NO — CID 3016056

IUPAC3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole
SMILESCC1=CCCC(C)(C)C1c1cc(C)no1
InChIInChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h6,8,12H,5,7H2,1-4H3
InChIKeyUEBXVANRKDLJNF-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.83
Rot. Bonds1

About 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole

3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole (PubChem CID 3016056) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole
PubChem CID3016056
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole
SMILESCC1=CCCC(C)(C)C1c1cc(C)no1
InChIInChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h6,8,12H,5,7H2,1-4H3
InChIKeyUEBXVANRKDLJNF-UHFFFAOYSA-N
XLogP3.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole?
The IUPAC name of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole (CID 3016056) is 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole?
The canonical SMILES for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole is CC1=CCCC(C)(C)C1c1cc(C)no1.
What is the InChIKey of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole?
The InChIKey is UEBXVANRKDLJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-9-6-5-7-13(3,4)12(9)11-8-10(2)14-15-11/h6,8,12H,5,7H2,1-4H3.
What are the key properties of 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole?
3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole has a molecular weight of 205.30 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)-1,2-oxazole is sourced from PubChem (CID 3016056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).