4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid

C13H16O4 — CID 77076446

IUPAC4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
SMILESCCOc1ccccc1OCC=C(C)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-16-11-6-4-5-7-12(11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyBJTTUHJHJSPJQZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.49
Rot. Bonds6

About 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid

4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid (PubChem CID 77076446) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
PubChem CID77076446
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
SMILESCCOc1ccccc1OCC=C(C)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-16-11-6-4-5-7-12(11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyBJTTUHJHJSPJQZ-UHFFFAOYSA-N
XLogP2.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-ethoxyphenoxy)-2-methylbut-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

4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751
2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
CID 77075220
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
ethyl (E)-4-(2-formylphenoxy)-2-methylbut-2-enoate
CID 102349287
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
5-(2-ethoxy-6-formylphenoxy)-2-methyl-5-oxopent-2-enoic acid
CID 90697289
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
2-ethoxybenzoic acid;zinc
CID 172723273
2-ethoxybenzoyl bromide
CID 19426336
2-ethoxyaniline;propan-2-one
CID 517004

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid (CID 77076446) is 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid is CCOc1ccccc1OCC=C(C)C(=O)O.
What is the InChIKey of 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The InChIKey is BJTTUHJHJSPJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-11-6-4-5-7-12(11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid?
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).