4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane

C16H25BO2 — CID 122226691

IUPAC4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO2/c1-12-7-9-14(10-8-12)11-13(2)17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3
InChIKeyHVLZWGHOSVFOBV-UHFFFAOYSA-N
MW260.19 g/mol
LogP4.02
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane (PubChem CID 122226691) has the molecular formula C16H25BO2 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
PubChem CID122226691
Molecular FormulaC16H25BO2
Molecular Weight260.19 g/mol
Exact Mass260.19
IUPAC Name4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
SMILESCc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H25BO2/c1-12-7-9-14(10-8-12)11-13(2)17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3
InChIKeyHVLZWGHOSVFOBV-UHFFFAOYSA-N
XLogP4.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 54.02
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-(4-methoxyphenyl)propan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102424460
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
propane;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
CID 143993405
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
4,4,5,5-tetramethyl-2-[(2S)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-2-yl]-1,3,2-dioxaborolane
CID 170898250
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
1-(bromomethyl)-4-methylbenzene;4,4,5,5-tetramethyl-2-[(4-methylphenyl)methyl]-1,3,2-dioxaborolane
CID 158315130
2-[1-(4-methylphenyl)propan-2-yl]oxirane
CID 20675805
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
1-(2,3-dimethylpentyl)-4-methylbenzene
CID 91405313
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
3-methyl-4-(4-methylphenyl)butan-2-amine
CID 60996372

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane (CID 122226691) is 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane is Cc1ccc(CC(C)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane?
The InChIKey is HVLZWGHOSVFOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2/c1-12-7-9-14(10-8-12)11-13(2)17-18-15(3,4)16(5,6)19-17/h7-10,13H,11H2,1-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 260.19 g/mol, XLogP of 4.02, 3 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-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 122226691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).