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

C12H19BO3 — CID 102354235

IUPAC2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)CCC1=O
InChIInChI=1S/C12H19BO3/c1-8-9(6-7-10(8)14)13-15-11(2,3)12(4,5)16-13/h6-7H2,1-5H3
InChIKeyXMYCQNIQHWDRTP-UHFFFAOYSA-N
MW222.09 g/mol
LogP2.30
Rot. Bonds1

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

2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one (PubChem CID 102354235) has the molecular formula C12H19BO3 and a molecular weight of 222.09 g/mol. Its IUPAC name is 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
PubChem CID102354235
Molecular FormulaC12H19BO3
Molecular Weight222.09 g/mol
Exact Mass222.14
IUPAC Name2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)CCC1=O
InChIInChI=1S/C12H19BO3/c1-8-9(6-7-10(8)14)13-15-11(2,3)12(4,5)16-13/h6-7H2,1-5H3
InChIKeyXMYCQNIQHWDRTP-UHFFFAOYSA-N
XLogP2.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.09
LogP ≤ 52.30
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 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The IUPAC name of 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one (CID 102354235) is 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The canonical SMILES for 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one is CC1=C(B2OC(C)(C)C(C)(C)O2)CCC1=O.
What is the InChIKey of 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
The InChIKey is XMYCQNIQHWDRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO3/c1-8-9(6-7-10(8)14)13-15-11(2,3)12(4,5)16-13/h6-7H2,1-5H3.
What are the key properties of 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one?
2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one has a molecular weight of 222.09 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 102354235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).