3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

C12H12O5 — CID 70451593

IUPAC3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(C(C)=O)c1O
InChIInChI=1S/C12H12O5/c1-7(13)11-8(4-6-10(14)15)3-5-9(17-2)12(11)16/h3-6,16H,1-2H3,(H,14,15)
InChIKeyOJNVUCFEVHLNES-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.70
Rot. Bonds4

About 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid

3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid (PubChem CID 70451593) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
PubChem CID70451593
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)c(C(C)=O)c1O
InChIInChI=1S/C12H12O5/c1-7(13)11-8(4-6-10(14)15)3-5-9(17-2)12(11)16/h3-6,16H,1-2H3,(H,14,15)
InChIKeyOJNVUCFEVHLNES-UHFFFAOYSA-N
XLogP1.70
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)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-(3-hydroxy-2-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 67512943
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(2-hydroxy-5-iodo-3-methoxyphenyl)prop-2-enoic acid
CID 91755695
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(E)-3-(2-fluoro-3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 171009977
3-acetyl-4-methoxy-2-methylbenzaldehyde
CID 171021510
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 53403961
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid (CID 70451593) is 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid is COc1ccc(C=CC(=O)O)c(C(C)=O)c1O.
What is the InChIKey of 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid?
The InChIKey is OJNVUCFEVHLNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(13)11-8(4-6-10(14)15)3-5-9(17-2)12(11)16/h3-6,16H,1-2H3,(H,14,15).
What are the key properties of 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid?
3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-3-hydroxy-4-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 70451593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).