ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate

C12H21NO4 — CID 6446659

IUPACethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\CN1CCOCC1)OCC
InChIInChI=1S/C12H21NO4/c1-3-16-11(9-12(14)17-4-2)10-13-5-7-15-8-6-13/h9H,3-8,10H2,1-2H3/b11-9+
InChIKeyODPRCFJGPMKMIE-PKNBQFBNSA-N
MW243.30 g/mol
LogP0.80
Rot. Bonds6

About ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate

ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate (PubChem CID 6446659) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate
PubChem CID6446659
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate
SMILESCCOC(=O)/C=C(\CN1CCOCC1)OCC
InChIInChI=1S/C12H21NO4/c1-3-16-11(9-12(14)17-4-2)10-13-5-7-15-8-6-13/h9H,3-8,10H2,1-2H3/b11-9+
InChIKeyODPRCFJGPMKMIE-PKNBQFBNSA-N
XLogP0.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate?
The IUPAC name of ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate (CID 6446659) is ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate.
What is the SMILES notation for ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate?
The canonical SMILES for ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate is CCOC(=O)/C=C(\CN1CCOCC1)OCC.
What is the InChIKey of ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate?
The InChIKey is ODPRCFJGPMKMIE-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-16-11(9-12(14)17-4-2)10-13-5-7-15-8-6-13/h9H,3-8,10H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate?
ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate has a molecular weight of 243.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-ethoxy-4-morpholin-4-ylbut-2-enoate is sourced from PubChem (CID 6446659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).