3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid

C13H16O4 — CID 134633483

IUPAC3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCCOC(=O)c1cc(CCC(=O)O)ccc1C
InChIInChI=1S/C13H16O4/c1-3-17-13(16)11-8-10(5-4-9(11)2)6-7-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyKQKYMCGZRQBESM-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.19
Rot. Bonds5

About 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid

3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid (PubChem CID 134633483) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
PubChem CID134633483
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
SMILESCCOC(=O)c1cc(CCC(=O)O)ccc1C
InChIInChI=1S/C13H16O4/c1-3-17-13(16)11-8-10(5-4-9(11)2)6-7-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeyKQKYMCGZRQBESM-UHFFFAOYSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967
3-(3-amino-4-ethoxycarbonylphenyl)propanoic acid
CID 134645166
ethyl 5-(2-bromoethyl)-2-methylbenzoate
CID 19688473
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
3-[3-[(E)-2-carboxyethenyl]-4-ethoxycarbonylphenyl]propanoic acid
CID 134642391
3-(3-amino-4-methylphenyl)propanoic acid
CID 46948732
3-(5-amino-2-methylbenzoyl)oxypropanoic acid
CID 63950145
5-(2-carboxyethyl)-2-ethoxybenzoic acid
CID 82052360
2-(3-ethoxycarbonyl-4-hydrazinylphenyl)acetic acid
CID 134640848
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid (CID 134633483) is 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid is CCOC(=O)c1cc(CCC(=O)O)ccc1C.
What is the InChIKey of 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid?
The InChIKey is KQKYMCGZRQBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-13(16)11-8-10(5-4-9(11)2)6-7-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid?
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid is sourced from PubChem (CID 134633483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).