2-[4-(1-carboxyethyl)phenyl]propanoic acid

C12H14O4 — CID 601009

IUPAC2-[4-(1-carboxyethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12(15)16/h3-8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyPYOMFFPNQQIONI-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.06
Rot. Bonds4

About 2-[4-(1-carboxyethyl)phenyl]propanoic acid

2-[4-(1-carboxyethyl)phenyl]propanoic acid (PubChem CID 601009) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[4-(1-carboxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-carboxyethyl)phenyl]propanoic acid
PubChem CID601009
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-[4-(1-carboxyethyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C12H14O4/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12(15)16/h3-8H,1-2H3,(H,13,14)(H,15,16)
InChIKeyPYOMFFPNQQIONI-UHFFFAOYSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[4-(1-carboxyethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2R)-2-[4-(sulfanylmethyl)phenyl]propanoic acid
CID 141071561
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
2-(4-phenoxyphenyl)propanoic acid
CID 527817

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-carboxyethyl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(1-carboxyethyl)phenyl]propanoic acid (CID 601009) is 2-[4-(1-carboxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(1-carboxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(1-carboxyethyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-(1-carboxyethyl)phenyl]propanoic acid?
The InChIKey is PYOMFFPNQQIONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(11(13)14)9-3-5-10(6-4-9)8(2)12(15)16/h3-8H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(1-carboxyethyl)phenyl]propanoic acid?
2-[4-(1-carboxyethyl)phenyl]propanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-carboxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 601009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).