5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane

C12H17BO2 — CID 23005406

IUPAC5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
SMILESCc1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3
InChIKeyZSPBWRPQSPRISS-UHFFFAOYSA-N
MW204.08 g/mol
LogP1.76
Rot. Bonds1

About 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane

5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane (PubChem CID 23005406) has the molecular formula C12H17BO2 and a molecular weight of 204.08 g/mol. Its IUPAC name is 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane.

Molecular Properties

Compound Name5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
PubChem CID23005406
Molecular FormulaC12H17BO2
Molecular Weight204.08 g/mol
Exact Mass204.13
IUPAC Name5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane
SMILESCc1ccc(B2OCC(C)(C)CO2)cc1
InChIInChI=1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3
InChIKeyZSPBWRPQSPRISS-UHFFFAOYSA-N
XLogP1.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.08
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane?
The IUPAC name of 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane (CID 23005406) is 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane.
What is the SMILES notation for 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane?
The canonical SMILES for 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane is Cc1ccc(B2OCC(C)(C)CO2)cc1.
What is the InChIKey of 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane?
The InChIKey is ZSPBWRPQSPRISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-10-4-6-11(7-5-10)13-14-8-12(2,3)9-15-13/h4-7H,8-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane?
5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane has a molecular weight of 204.08 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(4-methylphenyl)-1,3,2-dioxaborinane is sourced from PubChem (CID 23005406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).