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

C8H12O4 — CID 46894612

IUPACmethyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate
SMILESCCO/C=C(\C)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-5-6(2)7(9)8(10)11-3/h5H,4H2,1-3H3/b6-5+
InChIKeySKQZVOMZHTUKHL-AATRIKPKSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

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

methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate (PubChem CID 46894612) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate
PubChem CID46894612
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate
SMILESCCO/C=C(\C)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-12-5-6(2)7(9)8(10)11-3/h5H,4H2,1-3H3/b6-5+
InChIKeySKQZVOMZHTUKHL-AATRIKPKSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate?
The IUPAC name of methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate (CID 46894612) is methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate?
The canonical SMILES for methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate is CCO/C=C(\C)C(=O)C(=O)OC.
What is the InChIKey of methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate?
The InChIKey is SKQZVOMZHTUKHL-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-12-5-6(2)7(9)8(10)11-3/h5H,4H2,1-3H3/b6-5+.
What are the key properties of methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate?
methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-ethoxy-3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 46894612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).