ethyl 4-(4-formylphenoxy)-3-oxobutanoate

C13H14O5 — CID 60643731

IUPACethyl 4-(4-formylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H14O5/c1-2-17-13(16)7-11(15)9-18-12-5-3-10(8-14)4-6-12/h3-6,8H,2,7,9H2,1H3
InChIKeyIWTQEZLAAXCQJZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.40
Rot. Bonds7

About ethyl 4-(4-formylphenoxy)-3-oxobutanoate

ethyl 4-(4-formylphenoxy)-3-oxobutanoate (PubChem CID 60643731) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl 4-(4-formylphenoxy)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-formylphenoxy)-3-oxobutanoate
PubChem CID60643731
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Nameethyl 4-(4-formylphenoxy)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C13H14O5/c1-2-17-13(16)7-11(15)9-18-12-5-3-10(8-14)4-6-12/h3-6,8H,2,7,9H2,1H3
InChIKeyIWTQEZLAAXCQJZ-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-acetamidophenoxy)-3-oxobutanoate
CID 60643861
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
propyl 2-(4-formylphenoxy)acetate
CID 17245126
ethyl 4-(3,5-dimethylphenoxy)-3-oxobutanoate
CID 60643754
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-5-formylphenoxy]acetate
CID 86184091
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
3-[[2-(4-formylphenoxy)acetyl]-methylamino]propanoic acid
CID 82033015
ethyl 4-[bis(4-ethoxyphenyl)methylideneamino]oxy-3-oxobutanoate
CID 19800334
ethyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23410335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-formylphenoxy)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-formylphenoxy)-3-oxobutanoate (CID 60643731) is ethyl 4-(4-formylphenoxy)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-formylphenoxy)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-formylphenoxy)-3-oxobutanoate is CCOC(=O)CC(=O)COc1ccc(C=O)cc1.
What is the InChIKey of ethyl 4-(4-formylphenoxy)-3-oxobutanoate?
The InChIKey is IWTQEZLAAXCQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-2-17-13(16)7-11(15)9-18-12-5-3-10(8-14)4-6-12/h3-6,8H,2,7,9H2,1H3.
What are the key properties of ethyl 4-(4-formylphenoxy)-3-oxobutanoate?
ethyl 4-(4-formylphenoxy)-3-oxobutanoate has a molecular weight of 250.25 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-formylphenoxy)-3-oxobutanoate is sourced from PubChem (CID 60643731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).