[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid

C10H13BO4 — CID 53216302

IUPAC[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
SMILESCCOC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C10H13BO4/c1-2-15-10(12)7-8-4-3-5-9(6-8)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKeyGDWZKERCECMYJX-UHFFFAOYSA-N
MW208.02 g/mol
LogP-0.53
Rot. Bonds4

About [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid

[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid (PubChem CID 53216302) has the molecular formula C10H13BO4 and a molecular weight of 208.02 g/mol. Its IUPAC name is [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
PubChem CID53216302
Molecular FormulaC10H13BO4
Molecular Weight208.02 g/mol
Exact Mass208.09
IUPAC Name[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
SMILESCCOC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C10H13BO4/c1-2-15-10(12)7-8-4-3-5-9(6-8)11(13)14/h3-6,13-14H,2,7H2,1H3
InChIKeyGDWZKERCECMYJX-UHFFFAOYSA-N
XLogP-0.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.02
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
ethyl 2-(3-sulfanylphenyl)acetate
CID 66764945
ethane;ethyl 2-[3-(bromomethyl)phenyl]acetate;methanamine
CID 143592739
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
ethyl 2-[3-[2-(aminomethyl)phenoxy]phenyl]acetate
CID 54494277
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
propyl 2-(3-fluorophenyl)acetate
CID 43389577

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid?
The IUPAC name of [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid (CID 53216302) is [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid?
The canonical SMILES for [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid is CCOC(=O)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid?
The InChIKey is GDWZKERCECMYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BO4/c1-2-15-10(12)7-8-4-3-5-9(6-8)11(13)14/h3-6,13-14H,2,7H2,1H3.
What are the key properties of [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid?
[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid has a molecular weight of 208.02 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid is sourced from PubChem (CID 53216302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).