[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid

C12H19BO2 — CID 146013977

IUPAC[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
SMILESCc1cc(CC(C)(C)C)cc(B(O)O)c1
InChIInChI=1S/C12H19BO2/c1-9-5-10(8-12(2,3)4)7-11(6-9)13(14)15/h5-7,14-15H,8H2,1-4H3
InChIKeyCSEOAWRXOXOIBY-UHFFFAOYSA-N
MW206.09 g/mol
LogP1.26
Rot. Bonds2

About [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid

[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid (PubChem CID 146013977) has the molecular formula C12H19BO2 and a molecular weight of 206.09 g/mol. Its IUPAC name is [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
PubChem CID146013977
Molecular FormulaC12H19BO2
Molecular Weight206.09 g/mol
Exact Mass206.15
IUPAC Name[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
SMILESCc1cc(CC(C)(C)C)cc(B(O)O)c1
InChIInChI=1S/C12H19BO2/c1-9-5-10(8-12(2,3)4)7-11(6-9)13(14)15/h5-7,14-15H,8H2,1-4H3
InChIKeyCSEOAWRXOXOIBY-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.09
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-5-methylphenyl]boronic acid
CID 86633649
1-bromo-3,5-dimethylbenzene;(3,5-dimethylphenyl)boronic acid
CID 54402818
(3-fluoro-5-methylphenyl)boronic acid
CID 19261265
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 164886297
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
CID 160981905
(3-methyl-5-phosphanyloxyphenyl)boronic acid
CID 89339719
3-(3,5-dimethylphenyl)-2,2-dimethylpropanenitrile
CID 65379308
methylboronic acid;tris(1,3,5-trimethylbenzene)
CID 158888379
[3-[(3,5-dimethylphenyl)methoxy]phenyl]boronic acid
CID 54911074
[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid
CID 158120582
5-(3,5-dimethylphenyl)-4,4-dimethylpentan-2-one
CID 64716140

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid?
The IUPAC name of [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid (CID 146013977) is [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid.
What is the SMILES notation for [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid?
The canonical SMILES for [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid is Cc1cc(CC(C)(C)C)cc(B(O)O)c1.
What is the InChIKey of [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid?
The InChIKey is CSEOAWRXOXOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2/c1-9-5-10(8-12(2,3)4)7-11(6-9)13(14)15/h5-7,14-15H,8H2,1-4H3.
What are the key properties of [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid?
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid has a molecular weight of 206.09 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid is sourced from PubChem (CID 146013977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).