3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid

C13H18O3 — CID 133237900

IUPAC3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyOAOORGFSXCCSKR-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.34
Rot. Bonds5

About 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid

3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid (PubChem CID 133237900) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
PubChem CID133237900
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
SMILESCCOC(Cc1cc(C)cc(C)c1)C(=O)O
InChIInChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15)
InChIKeyOAOORGFSXCCSKR-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
(2S)-2-ethoxy-3-thiophen-3-ylpropanoic acid
CID 11608110
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
(2R)-2-ethoxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 100546885
2-(4-chloro-3-methylphenoxy)-3-(3,5-dimethylphenyl)propanoic acid
CID 133245203
2-ethoxy-3-(1H-indol-6-yl)propanoic acid
CID 22485680

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid (CID 133237900) is 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid is CCOC(Cc1cc(C)cc(C)c1)C(=O)O.
What is the InChIKey of 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid?
The InChIKey is OAOORGFSXCCSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-12(13(14)15)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid?
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid has a molecular weight of 222.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid is sourced from PubChem (CID 133237900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).