2-[3-(2-carboxyethenyl)phenoxy]propanoic acid

C12H12O5 — CID 76914386

IUPAC2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
SMILESCC(Oc1cccc(C=CC(=O)O)c1)C(=O)O
InChIInChI=1S/C12H12O5/c1-8(12(15)16)17-10-4-2-3-9(7-10)5-6-11(13)14/h2-8H,1H3,(H,13,14)(H,15,16)
InChIKeyGPPZYSFLABOTDI-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.64
Rot. Bonds5

About 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid

2-[3-(2-carboxyethenyl)phenoxy]propanoic acid (PubChem CID 76914386) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
PubChem CID76914386
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
SMILESCC(Oc1cccc(C=CC(=O)O)c1)C(=O)O
InChIInChI=1S/C12H12O5/c1-8(12(15)16)17-10-4-2-3-9(7-10)5-6-11(13)14/h2-8H,1H3,(H,13,14)(H,15,16)
InChIKeyGPPZYSFLABOTDI-UHFFFAOYSA-N
XLogP1.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
2-[3-[(E)-3-(1-tert-butyl-3-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 167944830
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid?
The IUPAC name of 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid (CID 76914386) is 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid is CC(Oc1cccc(C=CC(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid?
The InChIKey is GPPZYSFLABOTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-8(12(15)16)17-10-4-2-3-9(7-10)5-6-11(13)14/h2-8H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid?
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxyethenyl)phenoxy]propanoic acid is sourced from PubChem (CID 76914386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).