2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H40B2O4 — CID 162014377

IUPAC2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-8(2,3)10-11-6-9(4,5)7-12-10/h1-7H3;6-7H2,1-5H3
InChIKeyYTXCNUXOESWEKG-UHFFFAOYSA-N
MW354.15 g/mol
LogP5.23
Rot. Bonds

About 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162014377) has the molecular formula C19H40B2O4 and a molecular weight of 354.15 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162014377
Molecular FormulaC19H40B2O4
Molecular Weight354.15 g/mol
Exact Mass354.31
IUPAC Name2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-8(2,3)10-11-6-9(4,5)7-12-10/h1-7H3;6-7H2,1-5H3
InChIKeyYTXCNUXOESWEKG-UHFFFAOYSA-N
XLogP5.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.15
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-Dimethyl-1-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]propyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154713203
5,5-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 91344574
5,5-Dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
CID 142405759
5,5-Dimethyl-2-[2-(2,4,5,5-tetramethyl-1,3,2-dioxaborolan-4-yl)ethyl]-1,3,2-dioxaborinane
CID 143777204
2,4,4,5,5-Pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 143777323
5,5-Dimethyl-2-propan-2-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane;4,4,6-trimethyl-2-propan-2-yl-1,3,2-dioxaborinane
CID 145283861
2-Tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157132004
2-Tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane
CID 157224406
Ethane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157276718
2-Methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157377810
Methane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157398146
CID 157708394
CID 157708394

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162014377) is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC1(C)COB(C(C)(C)C)OC1.
What is the InChIKey of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YTXCNUXOESWEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO2.C9H19BO2/c1-8(2,3)11-12-9(4,5)10(6,7)13-11;1-8(2,3)10-11-6-9(4,5)7-12-10/h1-7H3;6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 354.15 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162014377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).