2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal

C13H16O4 — CID 79330789

IUPAC2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
SMILESCOc1cc(OC)c(OC)cc1C=C(C)C=O
InChIInChI=1S/C13H16O4/c1-9(8-14)5-10-6-12(16-3)13(17-4)7-11(10)15-2/h5-8H,1-4H3
InChIKeyGAMLUCMJXCLHHK-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.31
Rot. Bonds5

About 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal

2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal (PubChem CID 79330789) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
PubChem CID79330789
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal
SMILESCOc1cc(OC)c(OC)cc1C=C(C)C=O
InChIInChI=1S/C13H16O4/c1-9(8-14)5-10-6-12(16-3)13(17-4)7-11(10)15-2/h5-8H,1-4H3
InChIKeyGAMLUCMJXCLHHK-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal 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

ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
[1-phosphono-2-(2,4,5-trimethoxyphenyl)ethenyl]phosphonic acid
CID 130362555
(E)-2-methyl-1,3-bis(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70789310
3-(4-methoxy-3-methylphenyl)-2-methylprop-2-enal
CID 79331206
3-(3,5-dibromo-2-methoxyphenyl)-2-methylprop-2-enal
CID 79331096
2-[(2,4,5-trimethoxyphenyl)methylidene]butan-1-ol
CID 79335319
1,2,4-trimethoxy-5-prop-1-enylbenzene
CID 17903
(Z)-2-(4-methylphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 83953150
(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylprop-2-enal
CID 79330785

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal?
The IUPAC name of 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal (CID 79330789) is 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal is COc1cc(OC)c(OC)cc1C=C(C)C=O.
What is the InChIKey of 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal?
The InChIKey is GAMLUCMJXCLHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(8-14)5-10-6-12(16-3)13(17-4)7-11(10)15-2/h5-8H,1-4H3.
What are the key properties of 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal?
2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal has a molecular weight of 236.27 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-enal is sourced from PubChem (CID 79330789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).