2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid

C11H10O5 — CID 141002958

IUPAC2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
SMILESCC(=O)c1cccc(OC(=CO)C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-7(13)8-3-2-4-9(5-8)16-10(6-12)11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyZMXZUSDIIXDAOI-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.75
Rot. Bonds4

About 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid

2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid (PubChem CID 141002958) has the molecular formula C11H10O5 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
PubChem CID141002958
Molecular FormulaC11H10O5
Molecular Weight222.20 g/mol
Exact Mass222.05
IUPAC Name2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid
SMILESCC(=O)c1cccc(OC(=CO)C(=O)O)c1
InChIInChI=1S/C11H10O5/c1-7(13)8-3-2-4-9(5-8)16-10(6-12)11(14)15/h2-6,12H,1H3,(H,14,15)
InChIKeyZMXZUSDIIXDAOI-UHFFFAOYSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroperoxyphenyl)ethanone
CID 21289599
(3-acetylphenyl) carbonochloridate
CID 13097700
(3-acetylphenyl) (2S)-2-aminopropanoate
CID 121364925
1-(3-trimethylsilyloxyphenyl)ethanone
CID 606413
1-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
(3-acetylphenyl) dihydrogen phosphate
CID 57284655
(3-acetylphenyl) cyclohexanecarboxylate
CID 86975498
methyl 2-(3-acetylphenoxy)propanoate
CID 60643105
(3-acetylphenyl) (E)-3-thiophen-2-ylprop-2-enoate
CID 8840192
(3-acetylphenyl) 4-methoxybutanoate
CID 86997678
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
(3-acetylphenyl) 3-nitrobenzoate
CID 785188

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid?
The IUPAC name of 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid (CID 141002958) is 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid?
The canonical SMILES for 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid is CC(=O)c1cccc(OC(=CO)C(=O)O)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid?
The InChIKey is ZMXZUSDIIXDAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5/c1-7(13)8-3-2-4-9(5-8)16-10(6-12)11(14)15/h2-6,12H,1H3,(H,14,15).
What are the key properties of 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid?
2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid has a molecular weight of 222.20 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-3-hydroxyprop-2-enoic acid is sourced from PubChem (CID 141002958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).