1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone

C14H22O2 — CID 14489322

IUPAC1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
SMILESCC(=O)C1OC1C1C(C)=CCC(C)C1(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3
InChIKeyFPECDAJIQRWOLQ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds2

About 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone

1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone (PubChem CID 14489322) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
PubChem CID14489322
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone
SMILESCC(=O)C1OC1C1C(C)=CCC(C)C1(C)C
InChIInChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3
InChIKeyFPECDAJIQRWOLQ-UHFFFAOYSA-N
XLogP2.97
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The IUPAC name of 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone (CID 14489322) is 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The canonical SMILES for 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone is CC(=O)C1OC1C1C(C)=CCC(C)C1(C)C.
What is the InChIKey of 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
The InChIKey is FPECDAJIQRWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-6-7-9(2)14(4,5)11(8)13-12(16-13)10(3)15/h6,9,11-13H,7H2,1-5H3.
What are the key properties of 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone?
1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)oxiran-2-yl]ethanone is sourced from PubChem (CID 14489322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).