3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid

C11H19BO4 — CID 169150951

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)OB(C2CC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C11H19BO4/c1-10(2)11(3,4)16-12(15-10)8-5-7(6-8)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIEPJLHCNFNQWDC-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.94
Rot. Bonds2

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid (PubChem CID 169150951) has the molecular formula C11H19BO4 and a molecular weight of 226.08 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
PubChem CID169150951
Molecular FormulaC11H19BO4
Molecular Weight226.08 g/mol
Exact Mass226.14
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
SMILESCC1(C)OB(C2CC(C(=O)O)C2)OC1(C)C
InChIInChI=1S/C11H19BO4/c1-10(2)11(3,4)16-12(15-10)8-5-7(6-8)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIEPJLHCNFNQWDC-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.94
H-Bond Donors ≤ 51
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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid (CID 169150951) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid is CC1(C)OB(C2CC(C(=O)O)C2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid?
The InChIKey is IEPJLHCNFNQWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BO4/c1-10(2)11(3,4)16-12(15-10)8-5-7(6-8)9(13)14/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid has a molecular weight of 226.08 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 169150951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).