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

C14H23BO3 — CID 57416212

IUPAC5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BO3/c1-12(2)8-10(7-11(16)9-12)15-17-13(3,4)14(5,6)18-15/h7H,8-9H2,1-6H3
InChIKeyCHCPOPVEQVWOHT-UHFFFAOYSA-N
MW250.15 g/mol
LogP2.93
Rot. Bonds1

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

5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (PubChem CID 57416212) has the molecular formula C14H23BO3 and a molecular weight of 250.15 g/mol. Its IUPAC name is 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
PubChem CID57416212
Molecular FormulaC14H23BO3
Molecular Weight250.15 g/mol
Exact Mass250.17
IUPAC Name5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C14H23BO3/c1-12(2)8-10(7-11(16)9-12)15-17-13(3,4)14(5,6)18-15/h7H,8-9H2,1-6H3
InChIKeyCHCPOPVEQVWOHT-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.15
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (CID 57416212) is 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is CHCPOPVEQVWOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO3/c1-12(2)8-10(7-11(16)9-12)15-17-13(3,4)14(5,6)18-15/h7H,8-9H2,1-6H3.
What are the key properties of 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 250.15 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 57416212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).