3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid

C13H18O5 — CID 82827126

IUPAC3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
SMILESCOCCOCCOc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O5/c1-10-11(13(14)15)4-3-5-12(10)18-9-8-17-7-6-16-2/h3-5H,6-9H2,1-2H3,(H,14,15)
InChIKeyOUQYOLLQKHLAKL-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.74
Rot. Bonds8

About 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid

3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid (PubChem CID 82827126) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
PubChem CID82827126
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
SMILESCOCCOCCOc1cccc(C(=O)O)c1C
InChIInChI=1S/C13H18O5/c1-10-11(13(14)15)4-3-5-12(10)18-9-8-17-7-6-16-2/h3-5H,6-9H2,1-2H3,(H,14,15)
InChIKeyOUQYOLLQKHLAKL-UHFFFAOYSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738
2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzoic acid
CID 82828919
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenol
CID 104564323
2-methyl-3-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 82827120
3-hexoxy-2-methylbenzoic acid
CID 82826739
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
3-(2-cyclopropylethoxy)-2-methylbenzoic acid
CID 82827361
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene
CID 10859628
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid (CID 82827126) is 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid is COCCOCCOc1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid?
The InChIKey is OUQYOLLQKHLAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-10-11(13(14)15)4-3-5-12(10)18-9-8-17-7-6-16-2/h3-5H,6-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid?
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid has a molecular weight of 254.28 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid is sourced from PubChem (CID 82827126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).