ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C21H45B3O6 — CID 159633399

IUPACethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C12H24B2O4.C7H15BO2.C2H6/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2/h1-8H3;1-5H3;1-2H3
InChIKeyMPKSKNSLMOMOJV-UHFFFAOYSA-N
MW426.02 g/mol
LogP4.98
Rot. Bonds1

About ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159633399) has the molecular formula C21H45B3O6 and a molecular weight of 426.02 g/mol. Its IUPAC name is ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID159633399
Molecular FormulaC21H45B3O6
Molecular Weight426.02 g/mol
Exact Mass426.35
IUPAC Nameethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C12H24B2O4.C7H15BO2.C2H6/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2/h1-8H3;1-5H3;1-2H3
InChIKeyMPKSKNSLMOMOJV-UHFFFAOYSA-N
XLogP4.98
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.02
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159633399) is ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.CC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is MPKSKNSLMOMOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C7H15BO2.C2H6/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(2)7(3,4)10-8(5)9-6;1-2/h1-8H3;1-5H3;1-2H3.
What are the key properties of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 426.02 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).