[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid

C13H21BO5 — CID 103489571

IUPAC[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
SMILESCCOCC(C)OCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO5/c1-3-17-10-11(2)18-8-9-19-13-6-4-12(5-7-13)14(15)16/h4-7,11,15-16H,3,8-10H2,1-2H3
InChIKeyXIUUXBNVIKXADG-UHFFFAOYSA-N
MW268.12 g/mol
LogP0.19
Rot. Bonds9

About [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid

[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid (PubChem CID 103489571) has the molecular formula C13H21BO5 and a molecular weight of 268.12 g/mol. Its IUPAC name is [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
PubChem CID103489571
Molecular FormulaC13H21BO5
Molecular Weight268.12 g/mol
Exact Mass268.15
IUPAC Name[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid
SMILESCCOCC(C)OCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C13H21BO5/c1-3-17-10-11(2)18-8-9-19-13-6-4-12(5-7-13)14(15)16/h4-7,11,15-16H,3,8-10H2,1-2H3
InChIKeyXIUUXBNVIKXADG-UHFFFAOYSA-N
XLogP0.19
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
[4-(2-methylbutoxy)phenyl]boronic acid
CID 62104576
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-[2-(3-methylbutylsulfanyl)ethoxy]phenyl]boronic acid
CID 107754401
[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 101488478
3-[2-(1-ethoxypropan-2-yloxy)ethoxy]benzenecarbothioamide
CID 103488355
(4-pentan-3-yloxyphenyl)boronic acid
CID 58007662
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401
1-(2-ethoxyethoxy)-4-[4-(2-propan-2-yloxyethoxy)phenyl]benzene
CID 90249026
[4-[(4-pentoxyphenyl)diazenyl]phenyl]boronic acid
CID 132525851
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 103489625

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid (CID 103489571) is [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid is CCOCC(C)OCCOc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid?
The InChIKey is XIUUXBNVIKXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO5/c1-3-17-10-11(2)18-8-9-19-13-6-4-12(5-7-13)14(15)16/h4-7,11,15-16H,3,8-10H2,1-2H3.
What are the key properties of [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid?
[4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid has a molecular weight of 268.12 g/mol, XLogP of 0.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 103489571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).