3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid

C13H18O4 — CID 117349160

IUPAC3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCCc1cc(CCC(=O)O)c(OC)c(OC)c1
InChIInChI=1S/C13H18O4/c1-4-9-7-10(5-6-12(14)15)13(17-3)11(8-9)16-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZPEDPSVVXQKECL-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.28
Rot. Bonds6

About 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid

3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117349160) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117349160
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCCc1cc(CCC(=O)O)c(OC)c(OC)c1
InChIInChI=1S/C13H18O4/c1-4-9-7-10(5-6-12(14)15)13(17-3)11(8-9)16-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZPEDPSVVXQKECL-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-2,3-dimethoxyphenyl)propanoic acid
CID 117363654
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-(5-ethyl-2-methoxyphenyl)propanoic acid
CID 82126594
3-(2-iodo-3,4,5-trimethoxyphenyl)propanoic acid
CID 122391909
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)propanoic acid
CID 117488026
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082
3-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,3-dimethoxyphenyl]propanoic acid
CID 168604302
2-(3,4-dimethoxy-5-methylphenyl)acetic acid
CID 70527445
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
2-(5-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352962
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid (CID 117349160) is 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid is CCc1cc(CCC(=O)O)c(OC)c(OC)c1.
What is the InChIKey of 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is ZPEDPSVVXQKECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-9-7-10(5-6-12(14)15)13(17-3)11(8-9)16-2/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid?
3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117349160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).