3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid

C14H18O4 — CID 134633152

IUPAC3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
SMILESCCOC(=O)Cc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)6-7-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyFPFALRAJBFJQQB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.12
Rot. Bonds6

About 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid

3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid (PubChem CID 134633152) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
PubChem CID134633152
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid
SMILESCCOC(=O)Cc1ccc(CCC(=O)O)c(C)c1
InChIInChI=1S/C14H18O4/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)6-7-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16)
InChIKeyFPFALRAJBFJQQB-UHFFFAOYSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 2-(3-methyl-4-propanoylphenyl)acetate
CID 134633131
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-[4-(3-chloropropanoyl)-3-methylphenyl]acetate
CID 134633166
3-(4-bromo-2-methylphenyl)propanoic acid
CID 69202839
3-[3-cyano-5-(2-ethoxy-2-oxoethyl)phenyl]propanoic acid
CID 134653422
ethyl 2-phenylacetate
CID 7590
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid (CID 134633152) is 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid is CCOC(=O)Cc1ccc(CCC(=O)O)c(C)c1.
What is the InChIKey of 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid?
The InChIKey is FPFALRAJBFJQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-14(17)9-11-4-5-12(10(2)8-11)6-7-13(15)16/h4-5,8H,3,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid?
3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxy-2-oxoethyl)-2-methylphenyl]propanoic acid is sourced from PubChem (CID 134633152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).