4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane

C17H27BO2 — CID 101043912

IUPAC4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C17H27BO2/c1-12(2)15(14-11-9-8-10-13(14)3)18-19-16(4,5)17(6,7)20-18/h8-12,15H,1-7H3
InChIKeyRXPSXAUBSXASNJ-UHFFFAOYSA-N
MW274.21 g/mol
LogP4.37
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane (PubChem CID 101043912) has the molecular formula C17H27BO2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane
PubChem CID101043912
Molecular FormulaC17H27BO2
Molecular Weight274.21 g/mol
Exact Mass274.21
IUPAC Name4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane
SMILESCc1ccccc1C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C17H27BO2/c1-12(2)15(14-11-9-8-10-13(14)3)18-19-16(4,5)17(6,7)20-18/h8-12,15H,1-7H3
InChIKeyRXPSXAUBSXASNJ-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 54.37
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

4,4,5,5-tetramethyl-2-[(2-methylphenyl)-phenylmethyl]-1,3,2-dioxaborolane
CID 162398084
4,4,5,5-tetramethyl-2-[(1R)-1-phenyl-2,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 139203595
(2,6-dimethylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanol
CID 154711839
1-methyl-2-[2-methyl-1-(2-methylphenyl)propyl]benzene
CID 14267704
tert-butyl (3S)-3-(2-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 102193134
2-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenol
CID 171191325
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
2-propan-2-yl-1,3,2-benzodioxaborole;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 170582116
3-(2,3-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815806
(S)-(2-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191314
1-(1-chloro-2-methylpropyl)-2-methylbenzene
CID 67877325
(1R)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 99774998

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane (CID 101043912) is 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane is Cc1ccccc1C(B1OC(C)(C)C(C)(C)O1)C(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane?
The InChIKey is RXPSXAUBSXASNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BO2/c1-12(2)15(14-11-9-8-10-13(14)3)18-19-16(4,5)17(6,7)20-18/h8-12,15H,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane has a molecular weight of 274.21 g/mol, XLogP of 4.37, 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-[2-methyl-1-(2-methylphenyl)propyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 101043912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).