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

C12H17BO4 — CID 54970934

IUPAC[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1cccc(OCCOCC2CC2)c1
InChIInChI=1S/C12H17BO4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10,14-15H,4-7,9H2
InChIKeyWXCHYVMLSRBJLA-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.17
Rot. Bonds7

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

[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid (PubChem CID 54970934) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
PubChem CID54970934
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid
SMILESOB(O)c1cccc(OCCOCC2CC2)c1
InChIInChI=1S/C12H17BO4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10,14-15H,4-7,9H2
InChIKeyWXCHYVMLSRBJLA-UHFFFAOYSA-N
XLogP0.17
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.17
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-(cycloheptylmethoxy)ethoxy]phenyl]boronic acid
CID 114248720
[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]boronic acid
CID 62383023
[3-(2-cyclopentyloxyethoxy)phenyl]boronic acid
CID 54971026
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
CID 54970593
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
(3-hexoxyphenyl)boronic acid
CID 43145336
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]boronic acid
CID 79183713
3-[3-[2-(cyclohexylmethoxy)ethoxy]phenyl]prop-2-yn-1-ol
CID 62383394

Frequently Asked Questions

What is the IUPAC name of [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid (CID 54970934) is [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid is OB(O)c1cccc(OCCOCC2CC2)c1.
What is the InChIKey of [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid?
The InChIKey is WXCHYVMLSRBJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c14-13(15)11-2-1-3-12(8-11)17-7-6-16-9-10-4-5-10/h1-3,8,10,14-15H,4-7,9H2.
What are the key properties of [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid?
[3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclopropylmethoxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 54970934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).