(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid

C14H16O4 — CID 116919495

IUPAC(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1c(C)c(C)cc(C)c1C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16O4/c1-8-7-9(2)13(14(18-4)10(8)3)11(15)5-6-12(16)17/h5-7H,1-4H3,(H,16,17)/b6-5+
InChIKeyKAXDRHJRBLDXCG-AATRIKPKSA-N
MW248.28 g/mol
LogP2.44
Rot. Bonds4

About (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid

(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 116919495) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
PubChem CID116919495
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid
SMILESCOc1c(C)c(C)cc(C)c1C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H16O4/c1-8-7-9(2)13(14(18-4)10(8)3)11(15)5-6-12(16)17/h5-7H,1-4H3,(H,16,17)/b6-5+
InChIKeyKAXDRHJRBLDXCG-AATRIKPKSA-N
XLogP2.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-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

2-methoxy-3,4,6-trimethylbenzoyl chloride
CID 116924656
1-(2-methoxy-3,4,6-trimethylphenyl)-2-(methylamino)ethanone
CID 116915325
2-(2-methoxy-3,4,6-trimethylbenzoyl)cyclopropane-1-carboxylic acid
CID 116918593
CID 131885797
CID 131885797
1-(2-methoxy-3,4,6-trimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830919
(1-aminocyclopropyl)-(2-methoxy-3,4,6-trimethylphenyl)methanone
CID 116924371
2,6-dimethoxy-3,4-dimethylbenzamide
CID 175082400
2-hydroxy-1-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propan-1-one
CID 116826840
methyl (E)-4-(3-chloro-2,4,6-trimethylphenyl)-4-oxobut-2-enoate
CID 82551005
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid (CID 116919495) is (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid is COc1c(C)c(C)cc(C)c1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is KAXDRHJRBLDXCG-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16O4/c1-8-7-9(2)13(14(18-4)10(8)3)11(15)5-6-12(16)17/h5-7H,1-4H3,(H,16,17)/b6-5+.
What are the key properties of (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxy-3,4,6-trimethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 116919495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).