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

C9H14O4 — CID 18522596

IUPACpropyl (E)-4-ethoxy-2-oxobut-3-enoate
SMILESCCCOC(=O)C(=O)/C=C/OCC
InChIInChI=1S/C9H14O4/c1-3-6-13-9(11)8(10)5-7-12-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZCWOEMQESXTKW-FNORWQNLSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

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

propyl (E)-4-ethoxy-2-oxobut-3-enoate (PubChem CID 18522596) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is propyl (E)-4-ethoxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namepropyl (E)-4-ethoxy-2-oxobut-3-enoate
PubChem CID18522596
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namepropyl (E)-4-ethoxy-2-oxobut-3-enoate
SMILESCCCOC(=O)C(=O)/C=C/OCC
InChIInChI=1S/C9H14O4/c1-3-6-13-9(11)8(10)5-7-12-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChIKeyGZCWOEMQESXTKW-FNORWQNLSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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 propyl (E)-4-ethoxy-2-oxobut-3-enoate?
The IUPAC name of propyl (E)-4-ethoxy-2-oxobut-3-enoate (CID 18522596) is propyl (E)-4-ethoxy-2-oxobut-3-enoate.
What is the SMILES notation for propyl (E)-4-ethoxy-2-oxobut-3-enoate?
The canonical SMILES for propyl (E)-4-ethoxy-2-oxobut-3-enoate is CCCOC(=O)C(=O)/C=C/OCC.
What is the InChIKey of propyl (E)-4-ethoxy-2-oxobut-3-enoate?
The InChIKey is GZCWOEMQESXTKW-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-6-13-9(11)8(10)5-7-12-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+.
What are the key properties of propyl (E)-4-ethoxy-2-oxobut-3-enoate?
propyl (E)-4-ethoxy-2-oxobut-3-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-4-ethoxy-2-oxobut-3-enoate is sourced from PubChem (CID 18522596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).