[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid

C12H19BO4 — CID 54970593

IUPAC[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
SMILESCC(C)COCCOc1cccc(B(O)O)c1
InChIInChI=1S/C12H19BO4/c1-10(2)9-16-6-7-17-12-5-3-4-11(8-12)13(14)15/h3-5,8,10,14-15H,6-7,9H2,1-2H3
InChIKeyPCUHTEJBAPWXGY-UHFFFAOYSA-N
MW238.09 g/mol
LogP0.42
Rot. Bonds7

About [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid

[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid (PubChem CID 54970593) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
PubChem CID54970593
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
SMILESCC(C)COCCOc1cccc(B(O)O)c1
InChIInChI=1S/C12H19BO4/c1-10(2)9-16-6-7-17-12-5-3-4-11(8-12)13(14)15/h3-5,8,10,14-15H,6-7,9H2,1-2H3
InChIKeyPCUHTEJBAPWXGY-UHFFFAOYSA-N
XLogP0.42
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 50.42
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'}

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Related Compounds

[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
CID 54970934
[3-[2-(2-methylpropoxy)ethoxy]phenyl]methanamine
CID 43254178
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-[2-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
CID 114248720
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
2-methyl-N-[[3-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62444557
2-(2-methylpropoxy)ethyl 3-(3-aminophenoxy)propanoate
CID 106448500
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
CID 79183713
[3-(2-pyridin-4-ylethoxy)phenyl]boronic acid
CID 60893229

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid (CID 54970593) is [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid is CC(C)COCCOc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid?
The InChIKey is PCUHTEJBAPWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-10(2)9-16-6-7-17-12-5-3-4-11(8-12)13(14)15/h3-5,8,10,14-15H,6-7,9H2,1-2H3.
What are the key properties of [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid?
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid has a molecular weight of 238.09 g/mol, XLogP of 0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 54970593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).