[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid

C14H23BO — CID 158120582

IUPAC[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid
SMILESCB(O)c1cc(C)c(CC(C)(C)C)c(C)c1
InChIInChI=1S/C14H23BO/c1-10-7-12(15(6)16)8-11(2)13(10)9-14(3,4)5/h7-8,16H,9H2,1-6H3
InChIKeyUEIPCIQXNFATEB-UHFFFAOYSA-N
MW218.15 g/mol
LogP2.71
Rot. Bonds2

About [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid

[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid (PubChem CID 158120582) has the molecular formula C14H23BO and a molecular weight of 218.15 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid
PubChem CID158120582
Molecular FormulaC14H23BO
Molecular Weight218.15 g/mol
Exact Mass218.18
IUPAC Name[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid
SMILESCB(O)c1cc(C)c(CC(C)(C)C)c(C)c1
InChIInChI=1S/C14H23BO/c1-10-7-12(15(6)16)8-11(2)13(10)9-14(3,4)5/h7-8,16H,9H2,1-6H3
InChIKeyUEIPCIQXNFATEB-UHFFFAOYSA-N
XLogP2.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropyl)-3,5-dimethylphenol
CID 134338479
3-(2,2-dimethylpropyl)-1,2,4,5-tetramethylbenzene
CID 590260
(4-ethyl-3,5-dimethylphenyl)boronic acid
CID 46736813
[3-(2,2-dimethylpropyl)-5-methylphenyl]boronic acid
CID 146013977
[3-(2,2-dimethylpropyl)-4-hydroxyphenyl]boronic acid
CID 160981905
[2-(2,2-dimethylpropyl)phenyl]-methylborinic acid
CID 90141675
[2-(2,2-dimethylpropyl)-5-fluorophenyl]-methylborinic acid
CID 158120577
[4-(bromomethyl)-3-methoxy-5-methylphenyl]boronic acid
CID 133057230
methylboronic acid;tris(1,3,5-trimethylbenzene)
CID 158888379
3-(2,2-dimethylpropyl)-1,2,4,6,7-pentamethylindole
CID 159704353
1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
CID 162269132
1,3-bis(2,2-dimethylpropyl)-4-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxy]benzene
CID 162303990

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid?
The IUPAC name of [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid (CID 158120582) is [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid.
What is the SMILES notation for [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid?
The canonical SMILES for [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid is CB(O)c1cc(C)c(CC(C)(C)C)c(C)c1.
What is the InChIKey of [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid?
The InChIKey is UEIPCIQXNFATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BO/c1-10-7-12(15(6)16)8-11(2)13(10)9-14(3,4)5/h7-8,16H,9H2,1-6H3.
What are the key properties of [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid?
[4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid has a molecular weight of 218.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)-3,5-dimethylphenyl]-methylborinic acid is sourced from PubChem (CID 158120582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).