[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid

C13H21BO5 — CID 67394943

IUPAC[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid
SMILESCCOC(C)COCc1ccc(B(O)O)c(OC)c1
InChIInChI=1S/C13H21BO5/c1-4-19-10(2)8-18-9-11-5-6-12(14(15)16)13(7-11)17-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyJCEQULMGMLNRHJ-UHFFFAOYSA-N
MW268.12 g/mol
LogP0.32
Rot. Bonds8

About [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid

[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid (PubChem CID 67394943) has the molecular formula C13H21BO5 and a molecular weight of 268.12 g/mol. Its IUPAC name is [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid
PubChem CID67394943
Molecular FormulaC13H21BO5
Molecular Weight268.12 g/mol
Exact Mass268.15
IUPAC Name[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid
SMILESCCOC(C)COCc1ccc(B(O)O)c(OC)c1
InChIInChI=1S/C13H21BO5/c1-4-19-10(2)8-18-9-11-5-6-12(14(15)16)13(7-11)17-3/h5-7,10,15-16H,4,8-9H2,1-3H3
InChIKeyJCEQULMGMLNRHJ-UHFFFAOYSA-N
XLogP0.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid?
The IUPAC name of [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid (CID 67394943) is [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid.
What is the SMILES notation for [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid?
The canonical SMILES for [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid is CCOC(C)COCc1ccc(B(O)O)c(OC)c1.
What is the InChIKey of [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid?
The InChIKey is JCEQULMGMLNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BO5/c1-4-19-10(2)8-18-9-11-5-6-12(14(15)16)13(7-11)17-3/h5-7,10,15-16H,4,8-9H2,1-3H3.
What are the key properties of [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid?
[4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid has a molecular weight of 268.12 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxypropoxymethyl)-2-methoxyphenyl]boronic acid is sourced from PubChem (CID 67394943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).