ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate

C11H18O4 — CID 89288703

IUPACethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate
SMILESC=C(OCC)/C(=C\OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-13-8-10(9(4)14-6-2)11(12)15-7-3/h8H,4-7H2,1-3H3/b10-8+
InChIKeyCDQPXOZAEHVWOX-CSKARUKUSA-N
MW214.26 g/mol
LogP2.02
Rot. Bonds7

About ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate

ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate (PubChem CID 89288703) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate.

Molecular Properties

Compound Nameethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate
PubChem CID89288703
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate
SMILESC=C(OCC)/C(=C\OCC)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-13-8-10(9(4)14-6-2)11(12)15-7-3/h8H,4-7H2,1-3H3/b10-8+
InChIKeyCDQPXOZAEHVWOX-CSKARUKUSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate?
The IUPAC name of ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate (CID 89288703) is ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate.
What is the SMILES notation for ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate?
The canonical SMILES for ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate is C=C(OCC)/C(=C\OCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate?
The InChIKey is CDQPXOZAEHVWOX-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-13-8-10(9(4)14-6-2)11(12)15-7-3/h8H,4-7H2,1-3H3/b10-8+.
What are the key properties of ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate?
ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate has a molecular weight of 214.26 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-ethoxy-2-(ethoxymethylidene)but-3-enoate is sourced from PubChem (CID 89288703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).