[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid

C12H19BO4 — CID 104706043

IUPAC[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
SMILESCOc1ccc(OCCC(C)C)c(B(O)O)c1
InChIInChI=1S/C12H19BO4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyZPJZCFSPGQICNS-UHFFFAOYSA-N
MW238.09 g/mol
LogP0.80
Rot. Bonds6

About [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid

[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid (PubChem CID 104706043) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
PubChem CID104706043
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid
SMILESCOc1ccc(OCCC(C)C)c(B(O)O)c1
InChIInChI=1S/C12H19BO4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8-9,14-15H,6-7H2,1-3H3
InChIKeyZPJZCFSPGQICNS-UHFFFAOYSA-N
XLogP0.80
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methoxy-2-pentoxyphenyl)boronic acid
CID 104706038
[5-methoxy-2-(methoxymethoxy)phenyl]boronic acid
CID 112694276
[2-(2-cyclopropylethoxy)-5-methoxyphenyl]boronic acid
CID 104706134
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
[4-[(E)-2-[4-borono-2,5-bis(3-methylbutoxy)phenyl]ethenyl]-2,5-bis(3-methylbutoxy)phenyl]boronic acid
CID 23302151
2,5-Dimethoxyphenylboronic acid boronic acid
CID 67486333
2-bromo-4-methoxy-1-[2-(3-methylbutoxy)ethoxy]benzene
CID 104707260
1-[4-methoxy-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 61268710
[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
CID 114528534
4-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzaldehyde
CID 61060048
(NE)-N-[1-[4-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002244

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid?
The IUPAC name of [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid (CID 104706043) is [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid.
What is the SMILES notation for [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid?
The canonical SMILES for [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid is COc1ccc(OCCC(C)C)c(B(O)O)c1.
What is the InChIKey of [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid?
The InChIKey is ZPJZCFSPGQICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-9(2)6-7-17-12-5-4-10(16-3)8-11(12)13(14)15/h4-5,8-9,14-15H,6-7H2,1-3H3.
What are the key properties of [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid?
[5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid has a molecular weight of 238.09 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-2-(3-methylbutoxy)phenyl]boronic acid is sourced from PubChem (CID 104706043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).