4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane

C13H19BO2 — CID 172717739

IUPAC4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane
SMILESCc1ccc(C)c(B2OCC(C)(C)O2)c1C
InChIInChI=1S/C13H19BO2/c1-9-6-7-10(2)12(11(9)3)14-15-8-13(4,5)16-14/h6-7H,8H2,1-5H3
InChIKeyGCBBVXMOXIUUHP-UHFFFAOYSA-N
MW218.10 g/mol
LogP2.13
Rot. Bonds1

About 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane

4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane (PubChem CID 172717739) has the molecular formula C13H19BO2 and a molecular weight of 218.10 g/mol. Its IUPAC name is 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane
PubChem CID172717739
Molecular FormulaC13H19BO2
Molecular Weight218.10 g/mol
Exact Mass218.15
IUPAC Name4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane
SMILESCc1ccc(C)c(B2OCC(C)(C)O2)c1C
InChIInChI=1S/C13H19BO2/c1-9-6-7-10(2)12(11(9)3)14-15-8-13(4,5)16-14/h6-7H,8H2,1-5H3
InChIKeyGCBBVXMOXIUUHP-UHFFFAOYSA-N
XLogP2.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-4,4-dimethyl-1,3,2-dioxaborolane
CID 172816293
2-[4-(bromomethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
CID 18987820
5-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylindole
CID 132502151
2-[3-(2-methoxyethyl)phenyl]-4,4-dimethyl-1,3,2-dioxaborolane
CID 175441149
N,5,11,11-tetramethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-3-amine
CID 175042575
(3R)-3-ethyl-5,11,11-trimethyl-2,9,12-trioxa-1-boratricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 147041786
5'-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1,1-difluorospiro[cyclobutane-3,3'-indole]
CID 175467487
7-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylquinoxalin-2-one
CID 175441158
2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46703412
2-(2-fluoro-3,4-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895981
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-3-nitroaniline
CID 143433345
4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole-3-carbonitrile
CID 171424752

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane (CID 172717739) is 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane is Cc1ccc(C)c(B2OCC(C)(C)O2)c1C.
What is the InChIKey of 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane?
The InChIKey is GCBBVXMOXIUUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BO2/c1-9-6-7-10(2)12(11(9)3)14-15-8-13(4,5)16-14/h6-7H,8H2,1-5H3.
What are the key properties of 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane?
4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane has a molecular weight of 218.10 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(2,3,6-trimethylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 172717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).