ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane

C24H54B2O4 — CID 176951312

IUPACethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC.CCC1(CC)OB(C(C)C)OC1(CC)CC
InChIInChI=1S/C13H27BO2.C7H15BO2.2C2H6/c1-7-12(8-2)13(9-3,10-4)16-14(15-12)11(5)6;1-6(2)7(3,4)10-8(5)9-6;2*1-2/h11H,7-10H2,1-6H3;1-5H3;2*1-2H3
InChIKeyFOSRWANFWWWHMD-UHFFFAOYSA-N
MW428.32 g/mol
LogP7.81
Rot. Bonds5

About ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane

ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane (PubChem CID 176951312) has the molecular formula C24H54B2O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane
PubChem CID176951312
Molecular FormulaC24H54B2O4
Molecular Weight428.32 g/mol
Exact Mass428.42
IUPAC Nameethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane
SMILESCB1OC(C)(C)C(C)(C)O1.CC.CC.CCC1(CC)OB(C(C)C)OC1(CC)CC
InChIInChI=1S/C13H27BO2.C7H15BO2.2C2H6/c1-7-12(8-2)13(9-3,10-4)16-14(15-12)11(5)6;1-6(2)7(3,4)10-8(5)9-6;2*1-2/h11H,7-10H2,1-6H3;1-5H3;2*1-2H3
InChIKeyFOSRWANFWWWHMD-UHFFFAOYSA-N
XLogP7.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 57.81
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

4,4,5,5-Tetraethyl-2-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158273426
2-[Cyclohexyl(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154712802
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane
CID 154713102
1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexane
CID 76001522
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]-1,3,2-dioxaborolane
CID 141527671
4,4,5,5-Tetramethyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-1,7-diynyl]-1,3,2-dioxaborolane
CID 12148165
4,4,5,5-Tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]-1,3,2-dioxaborolane
CID 13465330
2,2'-(Octane-1,2-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 54598013
4,4,5,5-tetramethyl-2-[(2S)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]-1,3,2-dioxaborolane
CID 60200378
2-[1-Cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72681015
ZINC bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)
CID 86231835
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]-1,3,2-dioxaborolane
CID 101048143

Frequently Asked Questions

What is the IUPAC name of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-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-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane (CID 176951312) is ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-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-tetraethyl-2-propan-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-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane is CB1OC(C)(C)C(C)(C)O1.CC.CC.CCC1(CC)OB(C(C)C)OC1(CC)CC.
What is the InChIKey of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane?
The InChIKey is FOSRWANFWWWHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BO2.C7H15BO2.2C2H6/c1-7-12(8-2)13(9-3,10-4)16-14(15-12)11(5)6;1-6(2)7(3,4)10-8(5)9-6;2*1-2/h11H,7-10H2,1-6H3;1-5H3;2*1-2H3.
What are the key properties of ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane?
ethane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane;4,4,5,5-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane has a molecular weight of 428.32 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-tetraethyl-2-propan-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 176951312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).