2-ethyl-4-methyl-1,3,2-dioxaborinane

C6H13BO2 — CID 574715

IUPAC2-ethyl-4-methyl-1,3,2-dioxaborinane
SMILESCCB1OCCC(C)O1
InChIInChI=1S/C6H13BO2/c1-3-7-8-5-4-6(2)9-7/h6H,3-5H2,1-2H3
InChIKeyMMSQKXHDQIIXFH-UHFFFAOYSA-N
MW127.98 g/mol
LogP1.32
Rot. Bonds1

About 2-ethyl-4-methyl-1,3,2-dioxaborinane

2-ethyl-4-methyl-1,3,2-dioxaborinane (PubChem CID 574715) has the molecular formula C6H13BO2 and a molecular weight of 127.98 g/mol. Its IUPAC name is 2-ethyl-4-methyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-ethyl-4-methyl-1,3,2-dioxaborinane
PubChem CID574715
Molecular FormulaC6H13BO2
Molecular Weight127.98 g/mol
Exact Mass128.10
IUPAC Name2-ethyl-4-methyl-1,3,2-dioxaborinane
SMILESCCB1OCCC(C)O1
InChIInChI=1S/C6H13BO2/c1-3-7-8-5-4-6(2)9-7/h6H,3-5H2,1-2H3
InChIKeyMMSQKXHDQIIXFH-UHFFFAOYSA-N
XLogP1.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.98
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-4-methyl-1,3,2-dioxaborinane?
The IUPAC name of 2-ethyl-4-methyl-1,3,2-dioxaborinane (CID 574715) is 2-ethyl-4-methyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-ethyl-4-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-ethyl-4-methyl-1,3,2-dioxaborinane is CCB1OCCC(C)O1.
What is the InChIKey of 2-ethyl-4-methyl-1,3,2-dioxaborinane?
The InChIKey is MMSQKXHDQIIXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BO2/c1-3-7-8-5-4-6(2)9-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-ethyl-4-methyl-1,3,2-dioxaborinane?
2-ethyl-4-methyl-1,3,2-dioxaborinane has a molecular weight of 127.98 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 574715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).