ethyl (Z)-4-ethoxy-2-oxobut-3-enoate

C8H12O4 — CID 97305013

IUPACethyl (Z)-4-ethoxy-2-oxobut-3-enoate
SMILESCCO/C=C\C(=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-6-5-7(9)8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InChIKeyXPBYGYFJOZXYOE-WAYWQWQTSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds5

About ethyl (Z)-4-ethoxy-2-oxobut-3-enoate

ethyl (Z)-4-ethoxy-2-oxobut-3-enoate (PubChem CID 97305013) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (Z)-4-ethoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-ethoxy-2-oxobut-3-enoate
PubChem CID97305013
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl (Z)-4-ethoxy-2-oxobut-3-enoate
SMILESCCO/C=C\C(=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-6-5-7(9)8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-
InChIKeyXPBYGYFJOZXYOE-WAYWQWQTSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Maltyl isobutyrate
CID 3354132
2-methyl-3-(1-oxopropoxy)-4H-pyran-4-one
CID 110543
Maltyl butyrate
CID 105844
(E)-4-Ethoxy-2-oxo-but-3-enoic acid ethyl ester
CID 6421788
2-Methyl-4-oxo-4H-pyran-3-yl acetate
CID 120048
Ethyl maltol isobutyrate
CID 71587819
Acetoxymethyl Vinyl Ketone
CID 3574547
4-oxo-4H-pyran-3-yl acetate
CID 12514406
ethyl (3E)-4-methoxy-2-oxopent-3-enoate
CID 13066122
Ethyl 2-oxo-3-butenoate
CID 11018884
ethyl (Z)-4-methoxy-2-oxopent-3-enoate
CID 13066123
Butanoic acid, 2-ethyl-4-oxo-4H-pyran-3-yl ester
CID 16205802

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-ethoxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-ethoxy-2-oxobut-3-enoate (CID 97305013) is ethyl (Z)-4-ethoxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-ethoxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-ethoxy-2-oxobut-3-enoate is CCO/C=C\C(=O)C(=O)OCC.
What is the InChIKey of ethyl (Z)-4-ethoxy-2-oxobut-3-enoate?
The InChIKey is XPBYGYFJOZXYOE-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-6-5-7(9)8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-.
What are the key properties of ethyl (Z)-4-ethoxy-2-oxobut-3-enoate?
ethyl (Z)-4-ethoxy-2-oxobut-3-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-ethoxy-2-oxobut-3-enoate is sourced from PubChem (CID 97305013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).