(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid

C13H16O3 — CID 63775215

IUPAC(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1ccc(OC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-3-11-4-6-12(7-5-11)16-9-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)/b10-8+
InChIKeyFVSKJTPPRCYIOX-CSKARUKUSA-N
MW220.27 g/mol
LogP2.66
Rot. Bonds5

About (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid

(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid (PubChem CID 63775215) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
PubChem CID63775215
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid
SMILESCCc1ccc(OC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C13H16O3/c1-3-11-4-6-12(7-5-11)16-9-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)/b10-8+
InChIKeyFVSKJTPPRCYIOX-CSKARUKUSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060
4-(4-iodophenoxy)-3-methylbut-2-enoic acid
CID 77005580
3-methyl-4-(4-propanoylphenoxy)but-2-enoic acid
CID 77005451
(Z)-3-methyl-4-[4-(trifluoromethoxy)phenoxy]but-2-enoic acid
CID 113497364
1-(4-ethylphenoxy)propan-2-one
CID 21325379
(E)-4-(4-chloro-3-ethylphenoxy)-3-methylbut-2-enoic acid
CID 55236326
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
4-(2-tert-butyl-4-ethylphenoxy)-3-methylbut-2-enoic acid
CID 77005489
(E)-4-(2-ethylphenoxy)-3-methylbut-2-enoic acid
CID 63775762
3-methyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77005623
4-(4-bromo-3-fluorophenoxy)-3-methylbut-2-enoic acid
CID 77059520
(Z)-4-(3-bromo-4-fluorophenoxy)-3-methylbut-2-enoic acid
CID 83233156

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid (CID 63775215) is (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid is CCc1ccc(OC/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid?
The InChIKey is FVSKJTPPRCYIOX-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-11-4-6-12(7-5-11)16-9-10(2)8-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)/b10-8+.
What are the key properties of (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid?
(E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid has a molecular weight of 220.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-ethylphenoxy)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63775215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).