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

C13H16O2 — CID 82048650

IUPAC(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O2/c1-8-5-9(2)13(10(3)6-8)11(4)7-12(14)15/h5-7H,1-4H3,(H,14,15)/b11-7+
InChIKeySPUSKQAWFLPUBK-YRNVUSSQSA-N
MW204.27 g/mol
LogP3.10
Rot. Bonds2

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

(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid (PubChem CID 82048650) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
PubChem CID82048650
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1c(C)cc(C)cc1C
InChIInChI=1S/C13H16O2/c1-8-5-9(2)13(10(3)6-8)11(4)7-12(14)15/h5-7H,1-4H3,(H,14,15)/b11-7+
InChIKeySPUSKQAWFLPUBK-YRNVUSSQSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 82285492
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
(E)-3-(2-hydroxy-6-methylphenyl)but-2-enoic acid
CID 83950074
1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
1,3,5-trimethyl-2-[(Z)-pent-2-en-2-yl]benzene
CID 102094486
(E)-3-piperidin-4-yl-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 82488852
(E)-3-(2,4,6-trimethylphenyl)but-2-en-1-amine
CID 83530633
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
CID 130606734
CID 140911137
CID 140911137
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid (CID 82048650) is (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid is C/C(=C\C(=O)O)c1c(C)cc(C)cc1C.
What is the InChIKey of (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid?
The InChIKey is SPUSKQAWFLPUBK-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H16O2/c1-8-5-9(2)13(10(3)6-8)11(4)7-12(14)15/h5-7H,1-4H3,(H,14,15)/b11-7+.
What are the key properties of (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid?
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid is sourced from PubChem (CID 82048650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).