ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C15H21BO4 — CID 2773962

IUPACethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChIKeyRFBZWPFBCXBBJS-UHFFFAOYSA-N
MW276.14 g/mol
LogP2.16
Rot. Bonds3

About ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 2773962) has the molecular formula C15H21BO4 and a molecular weight of 276.14 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID2773962
Molecular FormulaC15H21BO4
Molecular Weight276.14 g/mol
Exact Mass276.15
IUPAC Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3
InChIKeyRFBZWPFBCXBBJS-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 2773962) is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is RFBZWPFBCXBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4/c1-6-18-13(17)11-9-7-8-10-12(11)16-19-14(2,3)15(4,5)20-16/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 276.14 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 2773962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).