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

C31H68B4O7 — CID 158028414

IUPAC2-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
SMILESCB(O)C(C)(C)C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C5H13BO/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;1-5(2,3)6(4)7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;7H,1-4H3
InChIKeyFGWPQIWDBGAPHP-UHFFFAOYSA-N
MW596.13 g/mol
LogP8.34
Rot. Bonds

About 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

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 (PubChem CID 158028414) has the molecular formula C31H68B4O7 and a molecular weight of 596.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID158028414
Molecular FormulaC31H68B4O7
Molecular Weight596.13 g/mol
Exact Mass596.53
IUPAC Name2-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
SMILESCB(O)C(C)(C)C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.CC1(C)COB(C(C)(C)C)OC1
InChIInChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C5H13BO/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;1-5(2,3)6(4)7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;7H,1-4H3
InChIKeyFGWPQIWDBGAPHP-UHFFFAOYSA-N
XLogP8.34
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.13
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;tert-butyl(methyl)borinic acid;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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158028414) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)C(C)(C)C.CC(C)(C)B1OC(C)(C)C(C)(C)O1.CC(C)(C)B1OCCCO1.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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FGWPQIWDBGAPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BO2.C9H19BO2.C7H15BO2.C5H13BO/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;1-5(2,3)6(4)7/h1-7H3;6-7H2,1-5H3;4-6H2,1-3H3;7H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 596.13 g/mol, XLogP of 8.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 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;tert-butyl(methyl)borinic acid;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158028414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).