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

C14H18O3 — CID 77100433

IUPAC2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-3-11-5-7-13(8-6-11)17-10-9-12(4-2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyOHAJXMLVDASBGK-UHFFFAOYSA-N
MW234.29 g/mol
LogP3.05
Rot. Bonds6

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

2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid (PubChem CID 77100433) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
PubChem CID77100433
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
SMILESCCC(=CCOc1ccc(CC)cc1)C(=O)O
InChIInChI=1S/C14H18O3/c1-3-11-5-7-13(8-6-11)17-10-9-12(4-2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyOHAJXMLVDASBGK-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.05
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

(Z)-2-ethyl-4-[4-(2-oxopropyl)phenoxy]but-2-enoic acid
CID 113322820
2-ethyl-4-(4-formylphenoxy)but-2-enoic acid
CID 77101910
4-(4-tert-butylphenoxy)-2-ethylbut-2-enoic acid
CID 77100441
2-ethyl-4-(4-propan-2-ylphenoxy)but-2-enoic acid
CID 77100385
2-ethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]but-2-enoic acid
CID 77101797
2-ethyl-4-(3-methylphenoxy)but-2-enoic acid
CID 77100463
bis(4-ethylphenyl) carbonate;carbonic acid
CID 159757999
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
4-(3-carbamoylphenoxy)-2-ethylbut-2-enoic acid
CID 77100563
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
2-(4-ethylphenoxy)-3-(4-prop-2-enoxyphenyl)prop-2-enoic acid
CID 139651429
4-(4-ethoxyphenoxy)-2-methylbut-2-enoic acid
CID 77075751

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid (CID 77100433) is 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid is CCC(=CCOc1ccc(CC)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid?
The InChIKey is OHAJXMLVDASBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-11-5-7-13(8-6-11)17-10-9-12(4-2)14(15)16/h5-9H,3-4,10H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid?
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid is sourced from PubChem (CID 77100433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).