2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H23BO2 — CID 123285614

IUPAC2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C15H23BO2/c1-7-12-10-13(9-8-11(12)2)16-17-14(3,4)15(5,6)18-16/h8-10H,7H2,1-6H3
InChIKeyQARPSEFKQGBXNI-UHFFFAOYSA-N
MW246.16 g/mol
LogP2.86
Rot. Bonds2

About 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123285614) has the molecular formula C15H23BO2 and a molecular weight of 246.16 g/mol. Its IUPAC name is 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123285614
Molecular FormulaC15H23BO2
Molecular Weight246.16 g/mol
Exact Mass246.18
IUPAC Name2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C
InChIInChI=1S/C15H23BO2/c1-7-12-10-13(9-8-11(12)2)16-17-14(3,4)15(5,6)18-16/h8-10H,7H2,1-6H3
InChIKeyQARPSEFKQGBXNI-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.16
LogP ≤ 52.86
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-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11989651
4,4,5,5-tetramethyl-2-((E)-2-phenylethenyl)-1,3,2-dioxaborolane
CID 5708413
4,4,5,5-Tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
CID 57391611
2-(4'-Fluoro-[1,1'-biphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57396519
(E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218154
Phenylboronic acid pinacol ester
CID 570673
3,4-Dimethylphenylboronic acid
CID 2734348
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2734625
4-tert-Butylphenylboronic acid pinacol ester
CID 2757248
4,4,5,5-Tetramethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborolane
CID 2760174
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 2760590
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
CID 2760598

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123285614) is 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C.
What is the InChIKey of 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QARPSEFKQGBXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BO2/c1-7-12-10-13(9-8-11(12)2)16-17-14(3,4)15(5,6)18-16/h8-10H,7H2,1-6H3.
What are the key properties of 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 246.16 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123285614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).