4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane

C16H32B2O4 — CID 90849676

IUPAC4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C16H32B2O4/c1-12(2)10-11-16(9)15(7,8)21-18(22-16)17-19-13(3,4)14(5,6)20-17/h12H,10-11H2,1-9H3
InChIKeyCBXDNDNJZULPSG-UHFFFAOYSA-N
MW310.05 g/mol
LogP3.67
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane (PubChem CID 90849676) has the molecular formula C16H32B2O4 and a molecular weight of 310.05 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
PubChem CID90849676
Molecular FormulaC16H32B2O4
Molecular Weight310.05 g/mol
Exact Mass310.25
IUPAC Name4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane
SMILESCC(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C16H32B2O4/c1-12(2)10-11-16(9)15(7,8)21-18(22-16)17-19-13(3,4)14(5,6)20-17/h12H,10-11H2,1-9H3
InChIKeyCBXDNDNJZULPSG-UHFFFAOYSA-N
XLogP3.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane (CID 90849676) is 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane is CC(C)CCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
The InChIKey is CBXDNDNJZULPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32B2O4/c1-12(2)10-11-16(9)15(7,8)21-18(22-16)17-19-13(3,4)14(5,6)20-17/h12H,10-11H2,1-9H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane has a molecular weight of 310.05 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4,4,5-trimethyl-5-(3-methylbutyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90849676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).