2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane

C17H40B2O4 — CID 157224406

IUPAC2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1
InChIInChI=1S/C7H15BO2.C6H13BO2.2C2H6/c1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7;2*1-2/h4-6H2,1-3H3;4-5H2,1-3H3;2*1-2H3
InChIKeyATJJBSFOTVABGA-UHFFFAOYSA-N
MW330.13 g/mol
LogP5.09
Rot. Bonds

About 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane

2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane (PubChem CID 157224406) has the molecular formula C17H40B2O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane.

Molecular Properties

Compound Name2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane
PubChem CID157224406
Molecular FormulaC17H40B2O4
Molecular Weight330.13 g/mol
Exact Mass330.31
IUPAC Name2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane
SMILESCC.CC.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1
InChIInChI=1S/C7H15BO2.C6H13BO2.2C2H6/c1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7;2*1-2/h4-6H2,1-3H3;4-5H2,1-3H3;2*1-2H3
InChIKeyATJJBSFOTVABGA-UHFFFAOYSA-N
XLogP5.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.13
LogP ≤ 55.09
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

Methane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 157398146
Dimethylborinic acid;ethoxy(dimethyl)borane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
CID 159012632
Ethane;2-methyl-1,3,2-dioxaborepane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
CID 159578631
Ethane;methane;2-methyl-1,3,2-dioxaborinane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160081581
2-Tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methane
CID 160375906
Dimethylborinic acid;ethoxy(dimethyl)borane;methane;2-methyl-1,3,2-dioxaborinane;2-methyl-1,3,2-dioxaborolane
CID 160381201
2-Tert-butyl-5,5-dimethyl-1,3,2-dioxaborinane;2-tert-butyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162014377
2-Propan-2-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-propan-2-yl-1,3,2-dioxaborolane
CID 167588217

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane?
The IUPAC name of 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane (CID 157224406) is 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane.
What is the SMILES notation for 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane?
The canonical SMILES for 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane is CC.CC.CC(C)(C)B1OCCCO1.CC(C)(C)B1OCCO1.
What is the InChIKey of 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane?
The InChIKey is ATJJBSFOTVABGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BO2.C6H13BO2.2C2H6/c1-7(2,3)8-9-5-4-6-10-8;1-6(2,3)7-8-4-5-9-7;2*1-2/h4-6H2,1-3H3;4-5H2,1-3H3;2*1-2H3.
What are the key properties of 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane?
2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane has a molecular weight of 330.13 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3,2-dioxaborinane;2-tert-butyl-1,3,2-dioxaborolane;ethane is sourced from PubChem (CID 157224406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).