ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate

C16H21BO6 — CID 59515287

IUPACethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=O)c1B1OCC(C)(C)CO1
InChIInChI=1S/C16H21BO6/c1-4-20-14(19)9-21-13-7-5-6-12(8-18)15(13)17-22-10-16(2,3)11-23-17/h5-8H,4,9-11H2,1-3H3
InChIKeySEIPKGVFYWOAEG-UHFFFAOYSA-N
MW320.15 g/mol
LogP1.21
Rot. Bonds6

About ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate

ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate (PubChem CID 59515287) has the molecular formula C16H21BO6 and a molecular weight of 320.15 g/mol. Its IUPAC name is ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate
PubChem CID59515287
Molecular FormulaC16H21BO6
Molecular Weight320.15 g/mol
Exact Mass320.14
IUPAC Nameethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate
SMILESCCOC(=O)COc1cccc(C=O)c1B1OCC(C)(C)CO1
InChIInChI=1S/C16H21BO6/c1-4-20-14(19)9-21-13-7-5-6-12(8-18)15(13)17-22-10-16(2,3)11-23-17/h5-8H,4,9-11H2,1-3H3
InChIKeySEIPKGVFYWOAEG-UHFFFAOYSA-N
XLogP1.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-formyl-6-methylphenoxy)acetate
CID 57137176
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
CID 88907825
CID 88907825
(2-ethoxy-2-oxoethyl) 2-(2-methylphenoxy)acetate
CID 177256243
ethyl 2-[2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenoxy]acetate
CID 139087208
CID 88937368
CID 88937368
ethyl 2-(4-bromo-2-formylphenoxy)acetate
CID 880259
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
methyl 2-(2-formylphenoxy)acetate
CID 5151625
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
ethyl 2-(3-chlorosulfonyl-2-methylphenoxy)acetate
CID 53408203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate?
The IUPAC name of ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate (CID 59515287) is ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate is CCOC(=O)COc1cccc(C=O)c1B1OCC(C)(C)CO1.
What is the InChIKey of ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate?
The InChIKey is SEIPKGVFYWOAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BO6/c1-4-20-14(19)9-21-13-7-5-6-12(8-18)15(13)17-22-10-16(2,3)11-23-17/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate?
ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate has a molecular weight of 320.15 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-formylphenoxy]acetate is sourced from PubChem (CID 59515287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).