(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid

C12H14O4 — CID 59498199

IUPAC(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
SMILESCCOc1cccc(O/C=C(\C)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-3-15-10-5-4-6-11(7-10)16-8-9(2)12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-8+
InChIKeyPUWIQNKYFCIMNA-CMDGGOBGSA-N
MW222.24 g/mol
LogP2.45
Rot. Bonds5

About (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid

(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid (PubChem CID 59498199) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
PubChem CID59498199
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid
SMILESCCOc1cccc(O/C=C(\C)C(=O)O)c1
InChIInChI=1S/C12H14O4/c1-3-15-10-5-4-6-11(7-10)16-8-9(2)12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-8+
InChIKeyPUWIQNKYFCIMNA-CMDGGOBGSA-N
XLogP2.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid (CID 59498199) is (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid is CCOc1cccc(O/C=C(\C)C(=O)O)c1.
What is the InChIKey of (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid?
The InChIKey is PUWIQNKYFCIMNA-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-15-10-5-4-6-11(7-10)16-8-9(2)12(13)14/h4-8H,3H2,1-2H3,(H,13,14)/b9-8+.
What are the key properties of (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid?
(E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxyphenoxy)-2-methylprop-2-enoic acid is sourced from PubChem (CID 59498199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).