2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid

C13H16O4 — CID 77100481

IUPAC2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccccc1OC)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10(13(14)15)8-9-17-12-7-5-4-6-11(12)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyPRXMUPJYBKMYPT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.49
Rot. Bonds6

About 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid

2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid (PubChem CID 77100481) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
PubChem CID77100481
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccccc1OC)C(=O)O
InChIInChI=1S/C13H16O4/c1-3-10(13(14)15)8-9-17-12-7-5-4-6-11(12)16-2/h4-8H,3,9H2,1-2H3,(H,14,15)
InChIKeyPRXMUPJYBKMYPT-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-ethyl-4-(2-phenylphenoxy)but-2-enoic acid
CID 77100511
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
(E)-4-(2,6-dimethoxyphenyl)-2-ethylbut-2-enoic acid
CID 67666661
1-methoxy-2-(3-methylbut-2-enoxy)benzene
CID 59165590
(E)-4-(2-methoxyphenoxy)but-2-enoic acid
CID 62342886
4-(2-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77076446
4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
CID 77100563
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
N'-[2-(2-methoxyphenoxy)acetyl]tetradecanehydrazide
CID 54792289
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
4-(2-chloro-4-cyanophenoxy)-2-ethylbut-2-enoic acid
CID 77101568
2-ethyl-4-(2,3,4,5,6-pentachlorophenoxy)but-2-enoic acid
CID 77101240

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid (CID 77100481) is 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid is CCC(=CCOc1ccccc1OC)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid?
The InChIKey is PRXMUPJYBKMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-10(13(14)15)8-9-17-12-7-5-4-6-11(12)16-2/h4-8H,3,9H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid?
2-ethyl-4-(2-methoxyphenoxy)but-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 2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid is sourced from PubChem (CID 77100481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).