2-(3-prop-2-enoyloxyphenyl)propanoic acid

C12H12O4 — CID 142749581

IUPAC2-(3-prop-2-enoyloxyphenyl)propanoic acid
SMILESC=CC(=O)Oc1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-3-11(13)16-10-6-4-5-9(7-10)8(2)12(14)15/h3-8H,1H2,2H3,(H,14,15)
InChIKeyNJJUOZMKNHRYIM-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.97
Rot. Bonds4

About 2-(3-prop-2-enoyloxyphenyl)propanoic acid

2-(3-prop-2-enoyloxyphenyl)propanoic acid (PubChem CID 142749581) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-(3-prop-2-enoyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-prop-2-enoyloxyphenyl)propanoic acid
PubChem CID142749581
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-(3-prop-2-enoyloxyphenyl)propanoic acid
SMILESC=CC(=O)Oc1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-3-11(13)16-10-6-4-5-9(7-10)8(2)12(14)15/h3-8H,1H2,2H3,(H,14,15)
InChIKeyNJJUOZMKNHRYIM-UHFFFAOYSA-N
XLogP1.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-prop-2-enoyloxyphenyl)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

2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
2-(3-prop-2-enoxyphenyl)propanoic acid
CID 156638364
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-fluorophenyl) prop-2-enoate
CID 21098293
(3-carbonochloridoyloxyphenyl) prop-2-enoate
CID 174628554
[3-(2,2-dichloroacetyl)oxyphenyl] prop-2-enoate
CID 91692780
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871

Frequently Asked Questions

What is the IUPAC name of 2-(3-prop-2-enoyloxyphenyl)propanoic acid?
The IUPAC name of 2-(3-prop-2-enoyloxyphenyl)propanoic acid (CID 142749581) is 2-(3-prop-2-enoyloxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-prop-2-enoyloxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-prop-2-enoyloxyphenyl)propanoic acid is C=CC(=O)Oc1cccc(C(C)C(=O)O)c1.
What is the InChIKey of 2-(3-prop-2-enoyloxyphenyl)propanoic acid?
The InChIKey is NJJUOZMKNHRYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-3-11(13)16-10-6-4-5-9(7-10)8(2)12(14)15/h3-8H,1H2,2H3,(H,14,15).
What are the key properties of 2-(3-prop-2-enoyloxyphenyl)propanoic acid?
2-(3-prop-2-enoyloxyphenyl)propanoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-prop-2-enoyloxyphenyl)propanoic acid is sourced from PubChem (CID 142749581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).