2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane

C8H17BO3 — CID 12516399

IUPAC2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCCOB1OC(C)CC(C)(C)O1
InChIInChI=1S/C8H17BO3/c1-5-10-9-11-7(2)6-8(3,4)12-9/h7H,5-6H2,1-4H3
InChIKeyJOHWACCNDCSHCO-UHFFFAOYSA-N
MW172.03 g/mol
LogP1.61
Rot. Bonds2

About 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane

2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane (PubChem CID 12516399) has the molecular formula C8H17BO3 and a molecular weight of 172.03 g/mol. Its IUPAC name is 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
PubChem CID12516399
Molecular FormulaC8H17BO3
Molecular Weight172.03 g/mol
Exact Mass172.13
IUPAC Name2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
SMILESCCOB1OC(C)CC(C)(C)O1
InChIInChI=1S/C8H17BO3/c1-5-10-9-11-7(2)6-8(3,4)12-9/h7H,5-6H2,1-4H3
InChIKeyJOHWACCNDCSHCO-UHFFFAOYSA-N
XLogP1.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 51.61
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 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane (CID 12516399) is 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane is CCOB1OC(C)CC(C)(C)O1.
What is the InChIKey of 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
The InChIKey is JOHWACCNDCSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO3/c1-5-10-9-11-7(2)6-8(3,4)12-9/h7H,5-6H2,1-4H3.
What are the key properties of 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane?
2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane has a molecular weight of 172.03 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4,4,6-trimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 12516399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).