2,3-dimethylpentan-2-yloxyboronic acid

C7H17BO3 — CID 54520879

IUPAC2,3-dimethylpentan-2-yloxyboronic acid
SMILESCCC(C)C(C)(C)OB(O)O
InChIInChI=1S/C7H17BO3/c1-5-6(2)7(3,4)11-8(9)10/h6,9-10H,5H2,1-4H3
InChIKeyYPSDBWWBLSYQER-UHFFFAOYSA-N
MW160.02 g/mol
LogP0.80
Rot. Bonds4

About 2,3-dimethylpentan-2-yloxyboronic acid

2,3-dimethylpentan-2-yloxyboronic acid (PubChem CID 54520879) has the molecular formula C7H17BO3 and a molecular weight of 160.02 g/mol. Its IUPAC name is 2,3-dimethylpentan-2-yloxyboronic acid.

Molecular Properties

Compound Name2,3-dimethylpentan-2-yloxyboronic acid
PubChem CID54520879
Molecular FormulaC7H17BO3
Molecular Weight160.02 g/mol
Exact Mass160.13
IUPAC Name2,3-dimethylpentan-2-yloxyboronic acid
SMILESCCC(C)C(C)(C)OB(O)O
InChIInChI=1S/C7H17BO3/c1-5-6(2)7(3,4)11-8(9)10/h6,9-10H,5H2,1-4H3
InChIKeyYPSDBWWBLSYQER-UHFFFAOYSA-N
XLogP0.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.02
LogP ≤ 50.80
H-Bond Donors ≤ 52
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 2,3-dimethylpentan-2-yloxyboronic acid?
The IUPAC name of 2,3-dimethylpentan-2-yloxyboronic acid (CID 54520879) is 2,3-dimethylpentan-2-yloxyboronic acid.
What is the SMILES notation for 2,3-dimethylpentan-2-yloxyboronic acid?
The canonical SMILES for 2,3-dimethylpentan-2-yloxyboronic acid is CCC(C)C(C)(C)OB(O)O.
What is the InChIKey of 2,3-dimethylpentan-2-yloxyboronic acid?
The InChIKey is YPSDBWWBLSYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17BO3/c1-5-6(2)7(3,4)11-8(9)10/h6,9-10H,5H2,1-4H3.
What are the key properties of 2,3-dimethylpentan-2-yloxyboronic acid?
2,3-dimethylpentan-2-yloxyboronic acid has a molecular weight of 160.02 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpentan-2-yloxyboronic acid is sourced from PubChem (CID 54520879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).