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

C13H21BO3 — CID 59226551

IUPAC5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3
InChIKeyKQLGMNXGSZJBMG-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.54
Rot. Bonds1

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

5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (PubChem CID 59226551) has the molecular formula C13H21BO3 and a molecular weight of 236.12 g/mol. Its IUPAC name is 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
PubChem CID59226551
Molecular FormulaC13H21BO3
Molecular Weight236.12 g/mol
Exact Mass236.16
IUPAC Name5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one
SMILESCC1CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3
InChIKeyKQLGMNXGSZJBMG-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.54
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 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one (CID 59226551) is 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is CC1CC(=O)C=C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
The InChIKey is KQLGMNXGSZJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO3/c1-9-6-10(8-11(15)7-9)14-16-12(2,3)13(4,5)17-14/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one?
5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one has a molecular weight of 236.12 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 59226551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).