methyl (E)-4-methoxy-2-oxobut-3-enoate

C6H8O4 — CID 11194402

IUPACmethyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCO/C=C/C(=O)C(=O)OC
InChIInChI=1S/C6H8O4/c1-9-4-3-5(7)6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyULVZASULKYKRBU-ONEGZZNKSA-N
MW144.13 g/mol
LogP-0.11
Rot. Bonds3

About methyl (E)-4-methoxy-2-oxobut-3-enoate

methyl (E)-4-methoxy-2-oxobut-3-enoate (PubChem CID 11194402) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is methyl (E)-4-methoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-methoxy-2-oxobut-3-enoate
PubChem CID11194402
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namemethyl (E)-4-methoxy-2-oxobut-3-enoate
SMILESCO/C=C/C(=O)C(=O)OC
InChIInChI=1S/C6H8O4/c1-9-4-3-5(7)6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyULVZASULKYKRBU-ONEGZZNKSA-N
XLogP-0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.11
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-methoxy-2-oxobut-3-enoate?
The IUPAC name of methyl (E)-4-methoxy-2-oxobut-3-enoate (CID 11194402) is methyl (E)-4-methoxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (E)-4-methoxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (E)-4-methoxy-2-oxobut-3-enoate is CO/C=C/C(=O)C(=O)OC.
What is the InChIKey of methyl (E)-4-methoxy-2-oxobut-3-enoate?
The InChIKey is ULVZASULKYKRBU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O4/c1-9-4-3-5(7)6(8)10-2/h3-4H,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-methoxy-2-oxobut-3-enoate?
methyl (E)-4-methoxy-2-oxobut-3-enoate has a molecular weight of 144.13 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-methoxy-2-oxobut-3-enoate is sourced from PubChem (CID 11194402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).