3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid

C13H14O4 — CID 76664813

IUPAC3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C13H14O4/c1-9(13(16)17-2)11-6-4-3-5-10(11)7-8-12(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyLXECKPUWHUUTBG-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.06
Rot. Bonds4

About 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid

3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 76664813) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
PubChem CID76664813
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
SMILESCOC(=O)C(C)c1ccccc1C=CC(=O)O
InChIInChI=1S/C13H14O4/c1-9(13(16)17-2)11-6-4-3-5-10(11)7-8-12(14)15/h3-9H,1-2H3,(H,14,15)
InChIKeyLXECKPUWHUUTBG-UHFFFAOYSA-N
XLogP2.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic 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

(E)-3-[2-(1-ethenoxyethyl)phenyl]prop-2-enoic acid
CID 70528432
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299
methyl 2-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 163214418
methyl 2-(2-acetamidophenyl)propanoate
CID 15064955
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
(E)-3-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]phenyl]prop-2-enoic acid
CID 54988857
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
methyl 2-methyl-3-oxopropanoate;toluene
CID 143054550

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid (CID 76664813) is 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid is COC(=O)C(C)c1ccccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is LXECKPUWHUUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(13(16)17-2)11-6-4-3-5-10(11)7-8-12(14)15/h3-9H,1-2H3,(H,14,15).
What are the key properties of 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid?
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76664813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).