4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane

C16H23BO3 — CID 79661473

IUPAC4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
SMILESC=CCOc1ccc(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO3/c1-7-10-18-14-9-8-12(2)11-13(14)17-19-15(3,4)16(5,6)20-17/h7-9,11H,1,10H2,2-6H3
InChIKeyAIDUMJMQPXYOBG-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.86
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane (PubChem CID 79661473) has the molecular formula C16H23BO3 and a molecular weight of 274.17 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
PubChem CID79661473
Molecular FormulaC16H23BO3
Molecular Weight274.17 g/mol
Exact Mass274.17
IUPAC Name4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
SMILESC=CCOc1ccc(C)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H23BO3/c1-7-10-18-14-9-8-12(2)11-13(14)17-19-15(3,4)16(5,6)20-17/h7-9,11H,1,10H2,2-6H3
InChIKeyAIDUMJMQPXYOBG-UHFFFAOYSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane (CID 79661473) is 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane is C=CCOc1ccc(C)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
The InChIKey is AIDUMJMQPXYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO3/c1-7-10-18-14-9-8-12(2)11-13(14)17-19-15(3,4)16(5,6)20-17/h7-9,11H,1,10H2,2-6H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane has a molecular weight of 274.17 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 79661473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).