3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one

C17H23BO3 — CID 58154274

IUPAC3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one
SMILESCC1(C)C(=O)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C17H23BO3/c1-15(2)13-8-7-12(9-11(13)10-14(15)19)18-20-16(3,4)17(5,6)21-18/h7-9H,10H2,1-6H3
InChIKeyQCJAAQSQPORRDE-UHFFFAOYSA-N
MW286.18 g/mol
LogP2.39
Rot. Bonds1

About 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one

3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one (PubChem CID 58154274) has the molecular formula C17H23BO3 and a molecular weight of 286.18 g/mol. Its IUPAC name is 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one
PubChem CID58154274
Molecular FormulaC17H23BO3
Molecular Weight286.18 g/mol
Exact Mass286.17
IUPAC Name3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one
SMILESCC1(C)C(=O)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C17H23BO3/c1-15(2)13-8-7-12(9-11(13)10-14(15)19)18-20-16(3,4)17(5,6)21-18/h7-9H,10H2,1-6H3
InChIKeyQCJAAQSQPORRDE-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-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 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one?
The IUPAC name of 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one (CID 58154274) is 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one.
What is the SMILES notation for 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one?
The canonical SMILES for 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one is CC1(C)C(=O)Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one?
The InChIKey is QCJAAQSQPORRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO3/c1-15(2)13-8-7-12(9-11(13)10-14(15)19)18-20-16(3,4)17(5,6)21-18/h7-9H,10H2,1-6H3.
What are the key properties of 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one?
3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one has a molecular weight of 286.18 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-inden-2-one is sourced from PubChem (CID 58154274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).