6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane

C8H18BNO2 — CID 58174419

IUPAC6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane
SMILESCC(C)B1OCCN(C)CCO1
InChIInChI=1S/C8H18BNO2/c1-8(2)9-11-6-4-10(3)5-7-12-9/h8H,4-7H2,1-3H3
InChIKeyWWYLHCYSILURKP-UHFFFAOYSA-N
MW171.05 g/mol
LogP0.86
Rot. Bonds1

About 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane

6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane (PubChem CID 58174419) has the molecular formula C8H18BNO2 and a molecular weight of 171.05 g/mol. Its IUPAC name is 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane
PubChem CID58174419
Molecular FormulaC8H18BNO2
Molecular Weight171.05 g/mol
Exact Mass171.14
IUPAC Name6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane
SMILESCC(C)B1OCCN(C)CCO1
InChIInChI=1S/C8H18BNO2/c1-8(2)9-11-6-4-10(3)5-7-12-9/h8H,4-7H2,1-3H3
InChIKeyWWYLHCYSILURKP-UHFFFAOYSA-N
XLogP0.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.05
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane?
The IUPAC name of 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane (CID 58174419) is 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane is CC(C)B1OCCN(C)CCO1.
What is the InChIKey of 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane?
The InChIKey is WWYLHCYSILURKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BNO2/c1-8(2)9-11-6-4-10(3)5-7-12-9/h8H,4-7H2,1-3H3.
What are the key properties of 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane?
6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane has a molecular weight of 171.05 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-propan-2-yl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 58174419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).