(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid

C15H18O4 — CID 82090753

IUPAC(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H18O4/c1-15(2,3)11-9-10(5-7-13(11)19-4)12(16)6-8-14(17)18/h5-9H,1-4H3,(H,17,18)/b8-6+
InChIKeyFLRMWEWMZGXMDI-SOFGYWHQSA-N
MW262.31 g/mol
LogP2.82
Rot. Bonds4

About (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid

(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 82090753) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID82090753
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(=O)/C=C/C(=O)O)cc1C(C)(C)C
InChIInChI=1S/C15H18O4/c1-15(2,3)11-9-10(5-7-13(11)19-4)12(16)6-8-14(17)18/h5-9H,1-4H3,(H,17,18)/b8-6+
InChIKeyFLRMWEWMZGXMDI-SOFGYWHQSA-N
XLogP2.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-(3-tert-butyl-4-methoxyphenyl)-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

(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
5-(3-tert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82050031
1-(3-tert-butyl-4-methoxyphenyl)-2-sulfanylethanone
CID 82129796
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3-methylbutane-1,2-dione
CID 94693468
3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethyl-3-oxopropanenitrile
CID 116919316
methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate
CID 121474347
CID 131885797
CID 131885797
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
3-tert-butyl-4-methoxy-N-propylbenzamide
CID 110761278
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid (CID 82090753) is (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid is COc1ccc(C(=O)/C=C/C(=O)O)cc1C(C)(C)C.
What is the InChIKey of (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is FLRMWEWMZGXMDI-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18O4/c1-15(2,3)11-9-10(5-7-13(11)19-4)12(16)6-8-14(17)18/h5-9H,1-4H3,(H,17,18)/b8-6+.
What are the key properties of (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82090753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).