(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid

C14H18O3 — CID 63774876

IUPAC(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cccc(C(C)C)c1
InChIInChI=1S/C14H18O3/c1-10(2)12-5-4-6-13(8-12)17-9-11(3)7-14(15)16/h4-8,10H,9H2,1-3H3,(H,15,16)/b11-7+
InChIKeyHVEPREBQBPFJHV-YRNVUSSQSA-N
MW234.29 g/mol
LogP3.22
Rot. Bonds5

About (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid

(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid (PubChem CID 63774876) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid
PubChem CID63774876
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid
SMILESC/C(=C\C(=O)O)COc1cccc(C(C)C)c1
InChIInChI=1S/C14H18O3/c1-10(2)12-5-4-6-13(8-12)17-9-11(3)7-14(15)16/h4-8,10H,9H2,1-3H3,(H,15,16)/b11-7+
InChIKeyHVEPREBQBPFJHV-YRNVUSSQSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-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)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
N',N'-dimethyl-2-(3-propan-2-ylphenoxy)acetohydrazide
CID 116820828
N-(2-hydroxypropyl)-N-methyl-2-(3-propan-2-ylphenoxy)acetamide
CID 55060918
1-(4-chlorophenyl)-2-(3-propan-2-ylphenoxy)ethanone
CID 43412075
2-(3-propan-2-ylphenoxy)-N-propylacetamide
CID 60624182
N-(3-acetylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175983
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248
(E)-4-(2,3-dihydro-1H-inden-5-yloxy)-3-methylbut-2-enoic acid
CID 55236131
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid (CID 63774876) is (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid is C/C(=C\C(=O)O)COc1cccc(C(C)C)c1.
What is the InChIKey of (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid?
The InChIKey is HVEPREBQBPFJHV-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)12-5-4-6-13(8-12)17-9-11(3)7-14(15)16/h4-8,10H,9H2,1-3H3,(H,15,16)/b11-7+.
What are the key properties of (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid?
(E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3-propan-2-ylphenoxy)but-2-enoic acid is sourced from PubChem (CID 63774876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).