2-hexyl-6-methyl-1,3,6,2-dioxazaborocane

C11H24BNO2 — CID 66595874

IUPAC2-hexyl-6-methyl-1,3,6,2-dioxazaborocane
SMILESCCCCCCB1OCCN(C)CCO1
InChIInChI=1S/C11H24BNO2/c1-3-4-5-6-7-12-14-10-8-13(2)9-11-15-12/h3-11H2,1-2H3
InChIKeyXPWSNUXJBZWINO-UHFFFAOYSA-N
MW213.13 g/mol
LogP2.03
Rot. Bonds5

About 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane

2-hexyl-6-methyl-1,3,6,2-dioxazaborocane (PubChem CID 66595874) has the molecular formula C11H24BNO2 and a molecular weight of 213.13 g/mol. Its IUPAC name is 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane.

Molecular Properties

Compound Name2-hexyl-6-methyl-1,3,6,2-dioxazaborocane
PubChem CID66595874
Molecular FormulaC11H24BNO2
Molecular Weight213.13 g/mol
Exact Mass213.19
IUPAC Name2-hexyl-6-methyl-1,3,6,2-dioxazaborocane
SMILESCCCCCCB1OCCN(C)CCO1
InChIInChI=1S/C11H24BNO2/c1-3-4-5-6-7-12-14-10-8-13(2)9-11-15-12/h3-11H2,1-2H3
InChIKeyXPWSNUXJBZWINO-UHFFFAOYSA-N
XLogP2.03
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.13
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane?
The IUPAC name of 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane (CID 66595874) is 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane.
What is the SMILES notation for 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane?
The canonical SMILES for 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane is CCCCCCB1OCCN(C)CCO1.
What is the InChIKey of 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane?
The InChIKey is XPWSNUXJBZWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24BNO2/c1-3-4-5-6-7-12-14-10-8-13(2)9-11-15-12/h3-11H2,1-2H3.
What are the key properties of 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane?
2-hexyl-6-methyl-1,3,6,2-dioxazaborocane has a molecular weight of 213.13 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-6-methyl-1,3,6,2-dioxazaborocane is sourced from PubChem (CID 66595874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).