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

C20H31BO6 — CID 172741642

IUPACethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(OCC(C)COC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO6/c1-8-24-18(22)15-10-9-11-16(25-13-14(2)12-23-7)17(15)21-26-19(3,4)20(5,6)27-21/h9-11,14H,8,12-13H2,1-7H3
InChIKeyJEFXTXNJGYUIGN-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.82
Rot. Bonds8

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

ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 172741642) has the molecular formula C20H31BO6 and a molecular weight of 378.27 g/mol. Its IUPAC name is ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
PubChem CID172741642
Molecular FormulaC20H31BO6
Molecular Weight378.27 g/mol
Exact Mass378.22
IUPAC Nameethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
SMILESCCOC(=O)c1cccc(OCC(C)COC)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BO6/c1-8-24-18(22)15-10-9-11-16(25-13-14(2)12-23-7)17(15)21-26-19(3,4)20(5,6)27-21/h9-11,14H,8,12-13H2,1-7H3
InChIKeyJEFXTXNJGYUIGN-UHFFFAOYSA-N
XLogP2.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 135393521
methyl 3-[[(2R)-oxolan-2-yl]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172711436
2-(2-ethoxy-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594171
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
ethyl 2-(2-methylsulfonylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 59353591
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The IUPAC name of ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 172741642) is ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.
What is the SMILES notation for ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The canonical SMILES for ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is CCOC(=O)c1cccc(OCC(C)COC)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
The InChIKey is JEFXTXNJGYUIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BO6/c1-8-24-18(22)15-10-9-11-16(25-13-14(2)12-23-7)17(15)21-26-19(3,4)20(5,6)27-21/h9-11,14H,8,12-13H2,1-7H3.
What are the key properties of ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?
ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 378.27 g/mol, XLogP of 2.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methoxy-2-methylpropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 172741642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).