[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid

C12H19BO4 — CID 54970401

IUPAC[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
SMILESCC(C)(C)OCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO4/c1-12(2,3)17-9-8-16-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3
InChIKeyOIEFMODOAXQWLQ-UHFFFAOYSA-N
MW238.09 g/mol
LogP0.56
Rot. Bonds5

About [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid

[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid (PubChem CID 54970401) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
PubChem CID54970401
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
SMILESCC(C)(C)OCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C12H19BO4/c1-12(2,3)17-9-8-16-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3
InChIKeyOIEFMODOAXQWLQ-UHFFFAOYSA-N
XLogP0.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 50.56
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

[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
[4-(2-tert-butylsulfonylethoxy)phenyl]boronic acid
CID 106726710
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-one
CID 112687937
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoic acid
CID 58645066
(NZ)-N-[1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propylidene]hydroxylamine
CID 112589710
[4-[2-(4,4,4-trifluorobutoxy)ethoxy]phenyl]boronic acid
CID 82789983
4-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]butan-2-ol
CID 112689131
(1R)-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-1-amine
CID 103939568

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid (CID 54970401) is [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid is CC(C)(C)OCCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid?
The InChIKey is OIEFMODOAXQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-12(2,3)17-9-8-16-11-6-4-10(5-7-11)13(14)15/h4-7,14-15H,8-9H2,1-3H3.
What are the key properties of [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid?
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid has a molecular weight of 238.09 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 54970401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).