2-(2,4,5-trimethoxyphenyl)propanal

C12H16O4 — CID 46896304

IUPAC2-(2,4,5-trimethoxyphenyl)propanal
SMILESCOc1cc(OC)c(C(C)C=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(7-13)9-5-11(15-3)12(16-4)6-10(9)14-2/h5-8H,1-4H3
InChIKeyIYAFHIUZCNBQFT-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.01
Rot. Bonds5

About 2-(2,4,5-trimethoxyphenyl)propanal

2-(2,4,5-trimethoxyphenyl)propanal (PubChem CID 46896304) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxyphenyl)propanal.

Molecular Properties

Compound Name2-(2,4,5-trimethoxyphenyl)propanal
PubChem CID46896304
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(2,4,5-trimethoxyphenyl)propanal
SMILESCOc1cc(OC)c(C(C)C=O)cc1OC
InChIInChI=1S/C12H16O4/c1-8(7-13)9-5-11(15-3)12(16-4)6-10(9)14-2/h5-8H,1-4H3
InChIKeyIYAFHIUZCNBQFT-UHFFFAOYSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4,5-trimethoxyphenyl)propanal 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-(2,5-dimethoxyphenyl)propanal
CID 596766
(1R)-1-(2,4,5-trimethoxyphenyl)ethanol
CID 163198569
1,2,4-trimethoxy-5-(1-methoxyethyl)benzene
CID 91567159
2-(2-chloro-5-hydroxy-4-methoxyphenyl)propanal
CID 105468143
2-(4-ethoxy-3-methoxyphenyl)propanal
CID 134639564
2-(2-hydroxy-3-methoxyphenyl)propanal
CID 83828156
2-(2-amino-4-methoxy-3-methylphenyl)propanal
CID 174840927
2-(4,5-dimethoxy-2-methylphenyl)-2-fluoroacetaldehyde
CID 105465798
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471
(1R)-1-hydroxy-1-(2,4,5-trimethoxyphenyl)propan-2-one
CID 46848158
2-methoxy-1-(2,4,5-trimethoxyphenyl)propan-1-ol
CID 162953882
(3S,4S)-4-methyl-3-(2,4,5-trimethoxyphenyl)hex-5-en-2-one
CID 66552557

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxyphenyl)propanal?
The IUPAC name of 2-(2,4,5-trimethoxyphenyl)propanal (CID 46896304) is 2-(2,4,5-trimethoxyphenyl)propanal.
What is the SMILES notation for 2-(2,4,5-trimethoxyphenyl)propanal?
The canonical SMILES for 2-(2,4,5-trimethoxyphenyl)propanal is COc1cc(OC)c(C(C)C=O)cc1OC.
What is the InChIKey of 2-(2,4,5-trimethoxyphenyl)propanal?
The InChIKey is IYAFHIUZCNBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-8(7-13)9-5-11(15-3)12(16-4)6-10(9)14-2/h5-8H,1-4H3.
What are the key properties of 2-(2,4,5-trimethoxyphenyl)propanal?
2-(2,4,5-trimethoxyphenyl)propanal has a molecular weight of 224.26 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxyphenyl)propanal is sourced from PubChem (CID 46896304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).