[4-(2-methylperoxyethyl)phenyl]boronic acid

C9H13BO4 — CID 140869008

IUPAC[4-(2-methylperoxyethyl)phenyl]boronic acid
SMILESCOOCCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO4/c1-13-14-7-6-8-2-4-9(5-3-8)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKeyOVGQEOOXHVRLAN-UHFFFAOYSA-N
MW196.01 g/mol
LogP-0.51
Rot. Bonds5

About [4-(2-methylperoxyethyl)phenyl]boronic acid

[4-(2-methylperoxyethyl)phenyl]boronic acid (PubChem CID 140869008) has the molecular formula C9H13BO4 and a molecular weight of 196.01 g/mol. Its IUPAC name is [4-(2-methylperoxyethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-methylperoxyethyl)phenyl]boronic acid
PubChem CID140869008
Molecular FormulaC9H13BO4
Molecular Weight196.01 g/mol
Exact Mass196.09
IUPAC Name[4-(2-methylperoxyethyl)phenyl]boronic acid
SMILESCOOCCc1ccc(B(O)O)cc1
InChIInChI=1S/C9H13BO4/c1-13-14-7-6-8-2-4-9(5-3-8)10(11)12/h2-5,11-12H,6-7H2,1H3
InChIKeyOVGQEOOXHVRLAN-UHFFFAOYSA-N
XLogP-0.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.01
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[4-(3-bromopropyl)phenyl]boronic acid
CID 155897994
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]boronic acid
CID 86093540
[4-[4-(dimethylamino)butyl]phenyl]boronic acid
CID 71307608
[3-(methylperoxymethyl)phenyl]boronic acid
CID 88958217
2-methylperoxyethylbenzene;propanal
CID 91084545
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-(2-methoxyethylsulfonyl)phenyl]boronic acid
CID 67229169
1-propyl-4-[2-[2-(4-propylphenyl)ethylperoxy]ethyl]benzene
CID 174424801
[4-(2-bromoethoxymethyl)phenyl]boronic acid
CID 119083702
[4-(2-oxopropyl)phenyl]boronic acid
CID 74788275
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylperoxyethyl)phenyl]boronic acid?
The IUPAC name of [4-(2-methylperoxyethyl)phenyl]boronic acid (CID 140869008) is [4-(2-methylperoxyethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2-methylperoxyethyl)phenyl]boronic acid?
The canonical SMILES for [4-(2-methylperoxyethyl)phenyl]boronic acid is COOCCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-(2-methylperoxyethyl)phenyl]boronic acid?
The InChIKey is OVGQEOOXHVRLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BO4/c1-13-14-7-6-8-2-4-9(5-3-8)10(11)12/h2-5,11-12H,6-7H2,1H3.
What are the key properties of [4-(2-methylperoxyethyl)phenyl]boronic acid?
[4-(2-methylperoxyethyl)phenyl]boronic acid has a molecular weight of 196.01 g/mol, XLogP of -0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylperoxyethyl)phenyl]boronic acid is sourced from PubChem (CID 140869008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).