diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate

C12H18O5 — CID 15367017

IUPACdiethyl 2-(2-ethoxyprop-2-enylidene)propanedioate
SMILESC=C(C=C(C(=O)OCC)C(=O)OCC)OCC
InChIInChI=1S/C12H18O5/c1-5-15-9(4)8-10(11(13)16-6-2)12(14)17-7-3/h8H,4-7H2,1-3H3
InChIKeyJARZVYWLXVEBCN-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.59
Rot. Bonds7

About diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate

diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate (PubChem CID 15367017) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-ethoxyprop-2-enylidene)propanedioate
PubChem CID15367017
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-(2-ethoxyprop-2-enylidene)propanedioate
SMILESC=C(C=C(C(=O)OCC)C(=O)OCC)OCC
InChIInChI=1S/C12H18O5/c1-5-15-9(4)8-10(11(13)16-6-2)12(14)17-7-3/h8H,4-7H2,1-3H3
InChIKeyJARZVYWLXVEBCN-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate?
The IUPAC name of diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate (CID 15367017) is diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate.
What is the SMILES notation for diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate?
The canonical SMILES for diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate is C=C(C=C(C(=O)OCC)C(=O)OCC)OCC.
What is the InChIKey of diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate?
The InChIKey is JARZVYWLXVEBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-15-9(4)8-10(11(13)16-6-2)12(14)17-7-3/h8H,4-7H2,1-3H3.
What are the key properties of diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate?
diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-ethoxyprop-2-enylidene)propanedioate is sourced from PubChem (CID 15367017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).