3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one

C11H17BO3 — CID 66822876

IUPAC3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)CC2)OC1(C)C
InChIInChI=1S/C11H17BO3/c1-10(2)11(3,4)15-12(14-10)8-5-6-9(13)7-8/h7H,5-6H2,1-4H3
InChIKeyCGTGLMSBJLJNCL-UHFFFAOYSA-N
MW208.07 g/mol
LogP1.91
Rot. Bonds1

About 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one

3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one (PubChem CID 66822876) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
PubChem CID66822876
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
SMILESCC1(C)OB(C2=CC(=O)CC2)OC1(C)C
InChIInChI=1S/C11H17BO3/c1-10(2)11(3,4)15-12(14-10)8-5-6-9(13)7-8/h7H,5-6H2,1-4H3
InChIKeyCGTGLMSBJLJNCL-UHFFFAOYSA-N
XLogP1.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 51.91
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 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one (CID 66822876) is 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one is CC1(C)OB(C2=CC(=O)CC2)OC1(C)C.
What is the InChIKey of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The InChIKey is CGTGLMSBJLJNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-10(2)11(3,4)15-12(14-10)8-5-6-9(13)7-8/h7H,5-6H2,1-4H3.
What are the key properties of 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one has a molecular weight of 208.07 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 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)cyclopent-2-en-1-one is sourced from PubChem (CID 66822876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).