4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane

C17H27BO2 — CID 102424463

IUPAC4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO2/c1-13(2)15(12-14-10-8-7-9-11-14)18-19-16(3,4)17(5,6)20-18/h7-11,13,15H,12H2,1-6H3
InChIKeyJZBHXOHIPHCSOP-UHFFFAOYSA-N
MW274.21 g/mol
LogP4.35
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane (PubChem CID 102424463) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
PubChem CID102424463
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H27BO2/c1-13(2)15(12-14-10-8-7-9-11-14)18-19-16(3,4)17(5,6)20-18/h7-11,13,15H,12H2,1-6H3
InChIKeyJZBHXOHIPHCSOP-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.35
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-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
2,3-dimethylbutylbenzene
CID 12054035
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
CID 122226691
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
CID 101377681
(2R)-3-methyl-1-phenylbutan-2-amine
CID 11390020
methyl(1-phenylpropan-2-yl)azanium
CID 5250834

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane (CID 102424463) is 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane is CC(C)C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is JZBHXOHIPHCSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO2/c1-13(2)15(12-14-10-8-7-9-11-14)18-19-16(3,4)17(5,6)20-18/h7-11,13,15H,12H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 274.21 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 102424463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).