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

C32H68B4O8 — CID 158381559

IUPAC2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C6H13BO2/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;1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyGVVUIVNHLILVMK-UHFFFAOYSA-N
MW624.14 g/mol
LogP8.26
Rot. Bonds

About 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158381559) has the molecular formula C32H68B4O8 and a molecular weight of 624.14 g/mol. Its IUPAC name is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158381559
Molecular FormulaC32H68B4O8
Molecular Weight624.14 g/mol
Exact Mass624.53
IUPAC Name2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C6H13BO2/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;1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3
InChIKeyGVVUIVNHLILVMK-UHFFFAOYSA-N
XLogP8.26
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.14
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,5-Dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 139172509
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
Dimethylborinic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 157367825
Methylboronic acid;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 157629776
2-Tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158028414
Methane;2-methyloxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 158188053
2-Methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 158484550
Methylboronic acid;2,4,4,6,6-pentamethyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 158830560
2-Methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 159209997
Methane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;2,5,5-trimethyl-1,3,2-dioxaborinane
CID 159564609
2-(1,3,2-Dioxaborinan-2-ylmethyl)-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 160557818
CID 161002599
CID 161002599

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158381559) is 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GVVUIVNHLILVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C6H13BO2/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;1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 624.14 g/mol, XLogP of 8.26, 0 rotatable bonds, 0 hydrogen bond donors, and 8 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-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158381559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).