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

C13H16O4 — CID 77075751

IUPAC4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
SMILESCCOc1ccc(OCC=C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-16-11-4-6-12(7-5-11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyWEIAACPNMBUMAZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.49
Rot. Bonds6

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

4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid (PubChem CID 77075751) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
PubChem CID77075751
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
SMILESCCOc1ccc(OCC=C(C)C(=O)O)cc1
InChIInChI=1S/C13H16O4/c1-3-16-11-4-6-12(7-5-11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyWEIAACPNMBUMAZ-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'}

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Related Compounds

2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
(Z)-4-[4-(carboxymethyl)phenoxy]-2-methylbut-2-enoic acid
CID 164614265
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
2-methyl-4-(2-oxochromen-7-yl)oxybut-2-enoic acid
CID 162948387
(4-ethoxyphenyl) 2-methylpent-2-enoate
CID 175299666
2-(4-ethoxyphenyl)-2-oxoacetic acid
CID 5054841
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
2-methyl-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]but-2-enoic acid
CID 77074781

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid (CID 77075751) is 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid is CCOc1ccc(OCC=C(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid?
The InChIKey is WEIAACPNMBUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-11-4-6-12(7-5-11)17-9-8-10(2)13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid?
4-(4-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-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77075751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).