[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid

C11H13BO4 — CID 162702390

IUPAC[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)OCc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BO4/c1-8(2)11(13)16-7-9-4-3-5-10(6-9)12(14)15/h3-6,14-15H,1,7H2,2H3
InChIKeyDFMYAZFSBCZLKQ-UHFFFAOYSA-N
MW220.03 g/mol
LogP-0.01
Rot. Bonds4

About [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid

[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid (PubChem CID 162702390) has the molecular formula C11H13BO4 and a molecular weight of 220.03 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
PubChem CID162702390
Molecular FormulaC11H13BO4
Molecular Weight220.03 g/mol
Exact Mass220.09
IUPAC Name[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
SMILESC=C(C)C(=O)OCc1cccc(B(O)O)c1
InChIInChI=1S/C11H13BO4/c1-8(2)11(13)16-7-9-4-3-5-10(6-9)12(14)15/h3-6,14-15H,1,7H2,2H3
InChIKeyDFMYAZFSBCZLKQ-UHFFFAOYSA-N
XLogP-0.01
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(2-methylprop-2-enoyloxymethyl)phenoxy]phenyl]methyl 2-methylprop-2-enoate
CID 177260916
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
[7-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 139921074
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
(3-naphthalen-2-yloxyphenyl)methyl 2-methylprop-2-enoate
CID 142524657
benzene-1,3-dicarboxylic acid;benzyl 2-methylprop-2-enoate
CID 70522984
[3-[4-(hydroxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134200555
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722
(6-hydroxynaphthalen-2-yl)methyl 2-methylprop-2-enoate;yttrium
CID 59524611
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid (CID 162702390) is [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid is C=C(C)C(=O)OCc1cccc(B(O)O)c1.
What is the InChIKey of [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid?
The InChIKey is DFMYAZFSBCZLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO4/c1-8(2)11(13)16-7-9-4-3-5-10(6-9)12(14)15/h3-6,14-15H,1,7H2,2H3.
What are the key properties of [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid?
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid has a molecular weight of 220.03 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 162702390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).