4-ethoxy-4-oxobut-2-ynoate

C6H5O4- — CID 71360575

IUPAC4-ethoxy-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)[O-]
InChIInChI=1S/C6H6O4/c1-2-10-6(9)4-3-5(7)8/h2H2,1H3,(H,7,8)/p-1
InChIKeyKXFBGXZEKANBLZ-UHFFFAOYSA-M
MW141.10 g/mol
LogP-1.70
Rot. Bonds1

About 4-ethoxy-4-oxobut-2-ynoate

4-ethoxy-4-oxobut-2-ynoate (PubChem CID 71360575) has the molecular formula C6H5O4- and a molecular weight of 141.10 g/mol. Its IUPAC name is 4-ethoxy-4-oxobut-2-ynoate.

Molecular Properties

Compound Name4-ethoxy-4-oxobut-2-ynoate
PubChem CID71360575
Molecular FormulaC6H5O4-
Molecular Weight141.10 g/mol
Exact Mass141.02
IUPAC Name4-ethoxy-4-oxobut-2-ynoate
SMILESCCOC(=O)C#CC(=O)[O-]
InChIInChI=1S/C6H6O4/c1-2-10-6(9)4-3-5(7)8/h2H2,1H3,(H,7,8)/p-1
InChIKeyKXFBGXZEKANBLZ-UHFFFAOYSA-M
XLogP-1.70
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.10
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
ethyl 5,5-dimethyl-4-oxohex-2-ynoate
CID 71445796
ethyl 4-hydroxy-4-methylpent-2-ynoate
CID 11228926
ethyl prop-2-ynoate
CID 12182
ethyl 5,5,5-trifluoropent-2-ynoate
CID 130116152
ethyl 4-[2-[2-[2-(4-ethoxy-4-oxobut-2-ynoxy)ethoxy]ethoxy]ethoxy]but-2-ynoate
CID 59918021
ethyl 4-methylpent-2-ynoate;bis(5-methylhex-3-yn-2-one)
CID 167666634
ethyl 4-formyloxybut-2-ynoate
CID 134897600
ethyl (Z)-6-oxohex-4-en-2-ynoate
CID 131242844
potassium 2-ethoxy-2-oxoacetate
CID 23678856
carbon dioxide;ethyl acetate
CID 86667926
ethyl 3-(1-hydroxycyclobutyl)prop-2-ynoate
CID 15542532

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-4-oxobut-2-ynoate?
The IUPAC name of 4-ethoxy-4-oxobut-2-ynoate (CID 71360575) is 4-ethoxy-4-oxobut-2-ynoate.
What is the SMILES notation for 4-ethoxy-4-oxobut-2-ynoate?
The canonical SMILES for 4-ethoxy-4-oxobut-2-ynoate is CCOC(=O)C#CC(=O)[O-].
What is the InChIKey of 4-ethoxy-4-oxobut-2-ynoate?
The InChIKey is KXFBGXZEKANBLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4/c1-2-10-6(9)4-3-5(7)8/h2H2,1H3,(H,7,8)/p-1.
What are the key properties of 4-ethoxy-4-oxobut-2-ynoate?
4-ethoxy-4-oxobut-2-ynoate has a molecular weight of 141.10 g/mol, XLogP of -1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-4-oxobut-2-ynoate is sourced from PubChem (CID 71360575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).