4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane

C18H36B2O6 — CID 87368200

IUPAC4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(OOC(C)(C)CC(C)B2OC(C)CC(C)(C)O2)O1
InChIInChI=1S/C18H36B2O6/c1-13(19-21-14(2)11-16(4,5)23-19)10-18(8,9)25-26-20-22-15(3)12-17(6,7)24-20/h13-15H,10-12H2,1-9H3
InChIKeyWLYIZHUANGVQSL-UHFFFAOYSA-N
MW370.10 g/mol
LogP4.17
Rot. Bonds6

About 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane

4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane (PubChem CID 87368200) has the molecular formula C18H36B2O6 and a molecular weight of 370.10 g/mol. Its IUPAC name is 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane.

Molecular Properties

Compound Name4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane
PubChem CID87368200
Molecular FormulaC18H36B2O6
Molecular Weight370.10 g/mol
Exact Mass370.27
IUPAC Name4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane
SMILESCC1CC(C)(C)OB(OOC(C)(C)CC(C)B2OC(C)CC(C)(C)O2)O1
InChIInChI=1S/C18H36B2O6/c1-13(19-21-14(2)11-16(4,5)23-19)10-18(8,9)25-26-20-22-15(3)12-17(6,7)24-20/h13-15H,10-12H2,1-9H3
InChIKeyWLYIZHUANGVQSL-UHFFFAOYSA-N
XLogP4.17
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.10
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane?
The IUPAC name of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane (CID 87368200) is 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane.
What is the SMILES notation for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane?
The canonical SMILES for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane is CC1CC(C)(C)OB(OOC(C)(C)CC(C)B2OC(C)CC(C)(C)O2)O1.
What is the InChIKey of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane?
The InChIKey is WLYIZHUANGVQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36B2O6/c1-13(19-21-14(2)11-16(4,5)23-19)10-18(8,9)25-26-20-22-15(3)12-17(6,7)24-20/h13-15H,10-12H2,1-9H3.
What are the key properties of 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane?
4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane has a molecular weight of 370.10 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyl-2-[2-methyl-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)pentan-2-yl]peroxy-1,3,2-dioxaborinane is sourced from PubChem (CID 87368200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).