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

C8H17BO2 — CID 139789197

IUPAC2-butyl-4-methyl-1,3,2-dioxaborinane
SMILESCCCCB1OCCC(C)O1
InChIInChI=1S/C8H17BO2/c1-3-4-6-9-10-7-5-8(2)11-9/h8H,3-7H2,1-2H3
InChIKeyANTACYCPKSKUQE-UHFFFAOYSA-N
MW156.03 g/mol
LogP2.10
Rot. Bonds3

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

2-butyl-4-methyl-1,3,2-dioxaborinane (PubChem CID 139789197) has the molecular formula C8H17BO2 and a molecular weight of 156.03 g/mol. Its IUPAC name is 2-butyl-4-methyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-butyl-4-methyl-1,3,2-dioxaborinane
PubChem CID139789197
Molecular FormulaC8H17BO2
Molecular Weight156.03 g/mol
Exact Mass156.13
IUPAC Name2-butyl-4-methyl-1,3,2-dioxaborinane
SMILESCCCCB1OCCC(C)O1
InChIInChI=1S/C8H17BO2/c1-3-4-6-9-10-7-5-8(2)11-9/h8H,3-7H2,1-2H3
InChIKeyANTACYCPKSKUQE-UHFFFAOYSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.03
LogP ≤ 52.10
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-butyl-4-methyl-1,3,2-dioxaborinane?
The IUPAC name of 2-butyl-4-methyl-1,3,2-dioxaborinane (CID 139789197) is 2-butyl-4-methyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-butyl-4-methyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-butyl-4-methyl-1,3,2-dioxaborinane is CCCCB1OCCC(C)O1.
What is the InChIKey of 2-butyl-4-methyl-1,3,2-dioxaborinane?
The InChIKey is ANTACYCPKSKUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BO2/c1-3-4-6-9-10-7-5-8(2)11-9/h8H,3-7H2,1-2H3.
What are the key properties of 2-butyl-4-methyl-1,3,2-dioxaborinane?
2-butyl-4-methyl-1,3,2-dioxaborinane has a molecular weight of 156.03 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methyl-1,3,2-dioxaborinane is sourced from PubChem (CID 139789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).