3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid

C12H14O4 — CID 67628018

IUPAC3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)c(C=CC(=O)O)cc1C
InChIInChI=1S/C12H14O4/c1-8-6-9(4-5-12(13)14)11(16-3)7-10(8)15-2/h4-7H,1-3H3,(H,13,14)
InChIKeyVLUXTKMTPXCARS-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.11
Rot. Bonds4

About 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid

3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid (PubChem CID 67628018) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
PubChem CID67628018
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)c(C=CC(=O)O)cc1C
InChIInChI=1S/C12H14O4/c1-8-6-9(4-5-12(13)14)11(16-3)7-10(8)15-2/h4-7H,1-3H3,(H,13,14)
InChIKeyVLUXTKMTPXCARS-UHFFFAOYSA-N
XLogP2.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethoxy-5-methylphenyl)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-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-1-(4-aminophenyl)-3-(2,4-dimethoxy-5-methylphenyl)prop-2-en-1-one
CID 18179134
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
3-(5-ethoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 165355763
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
CID 56964356

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid (CID 67628018) is 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid is COc1cc(OC)c(C=CC(=O)O)cc1C.
What is the InChIKey of 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid?
The InChIKey is VLUXTKMTPXCARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-6-9(4-5-12(13)14)11(16-3)7-10(8)15-2/h4-7H,1-3H3,(H,13,14).
What are the key properties of 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid?
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 67628018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).