ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate

C9H14O4 — CID 70700229

IUPACethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
SMILESCCOC=C(C)C(=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-4-12-6-7(3)8(10)9(11)13-5-2/h6H,4-5H2,1-3H3
InChIKeyIRKJMAORHOOJGK-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds5

About ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate

ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate (PubChem CID 70700229) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
PubChem CID70700229
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate
SMILESCCOC=C(C)C(=O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-4-12-6-7(3)8(10)9(11)13-5-2/h6H,4-5H2,1-3H3
InChIKeyIRKJMAORHOOJGK-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
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 ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate (CID 70700229) is ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate is CCOC=C(C)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate?
The InChIKey is IRKJMAORHOOJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-12-6-7(3)8(10)9(11)13-5-2/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate?
ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-3-methyl-2-oxobut-3-enoate is sourced from PubChem (CID 70700229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).