[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid

C11H17BO3 — CID 160981905

IUPAC[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
SMILESCC(C)(C)Cc1cc(B(O)O)ccc1O
InChIInChI=1S/C11H17BO3/c1-11(2,3)7-8-6-9(12(14)15)4-5-10(8)13/h4-6,13-15H,7H2,1-3H3
InChIKeySZPYONFSZYLEMQ-UHFFFAOYSA-N
MW208.07 g/mol
LogP0.66
Rot. Bonds2

About [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid

[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid (PubChem CID 160981905) has the molecular formula C11H17BO3 and a molecular weight of 208.07 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
PubChem CID160981905
Molecular FormulaC11H17BO3
Molecular Weight208.07 g/mol
Exact Mass208.13
IUPAC Name[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
SMILESCC(C)(C)Cc1cc(B(O)O)ccc1O
InChIInChI=1S/C11H17BO3/c1-11(2,3)7-8-6-9(12(14)15)4-5-10(8)13/h4-6,13-15H,7H2,1-3H3
InChIKeySZPYONFSZYLEMQ-UHFFFAOYSA-N
XLogP0.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-(hydroxymethyl)phenyl]boronic acid
CID 57416360
(3,4-dihydroxyphenyl)boronic acid
CID 57416308
(3-amino-4-ethylphenyl)boronic acid
CID 68786697
[3,4-bis(fluoromethyl)phenyl]boronic acid
CID 142699880
2-(2-aminoethyl)-4-(2,2-dimethylpropyl)phenol
CID 117296802
2-(2-amino-2-methylpropyl)-4-tert-butylphenol
CID 117317076
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
CID 146013977
[5-(2,2-dimethylpropyl)-2,4-difluorophenyl]boronic acid
CID 158120575
[6-(2,2-dimethylpropoxy)naphthalen-2-yl]boronic acid
CID 154732260
(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
CID 166544653
(4-hydroxy-3-propan-2-yloxyphenyl)boronic acid
CID 124705136
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid?
The IUPAC name of [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid (CID 160981905) is [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid?
The canonical SMILES for [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid is CC(C)(C)Cc1cc(B(O)O)ccc1O.
What is the InChIKey of [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid?
The InChIKey is SZPYONFSZYLEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO3/c1-11(2,3)7-8-6-9(12(14)15)4-5-10(8)13/h4-6,13-15H,7H2,1-3H3.
What are the key properties of [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid?
[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid has a molecular weight of 208.07 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid is sourced from PubChem (CID 160981905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).