3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

C12H19BO3 — CID 57496422

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)CCC2)OC1(C)C
InChIInChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h8H,5-7H2,1-4H3
InChIKeyGFYZIQQOKLUEAW-UHFFFAOYSA-N
MW222.09 g/mol
LogP2.30
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (PubChem CID 57496422) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
PubChem CID57496422
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)CCC2)OC1(C)C
InChIInChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h8H,5-7H2,1-4H3
InChIKeyGFYZIQQOKLUEAW-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
CID 102354235
5,5-Dimethyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 57416212
5-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 59226551
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-cyclopenten-1-one
CID 66822876
3-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]cyclohex-2-en-1-one
CID 134903370
1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-enyl)ethanone
CID 59278731
4,4-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 10220580
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 59226576
2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
CID 138958451
1-[1-(Fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 153062308
1-[(1S)-1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 160011393
1-[(1R)-1-(fluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]ethanone
CID 160011394

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (CID 57496422) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is CC1(C)OB(C2=CC(=O)CCC2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is GFYZIQQOKLUEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h8H,5-7H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 222.09 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 57496422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).