diethyl 2-(ethoxymethylidene)pentanedioate

C12H20O5 — CID 141443037

IUPACdiethyl 2-(ethoxymethylidene)pentanedioate
SMILESCCOC=C(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-15-9-10(12(14)17-6-3)7-8-11(13)16-5-2/h9H,4-8H2,1-3H3
InChIKeyNIYKVVBKNFPBGL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.81
Rot. Bonds8

About diethyl 2-(ethoxymethylidene)pentanedioate

diethyl 2-(ethoxymethylidene)pentanedioate (PubChem CID 141443037) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-(ethoxymethylidene)pentanedioate.

Molecular Properties

Compound Namediethyl 2-(ethoxymethylidene)pentanedioate
PubChem CID141443037
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-(ethoxymethylidene)pentanedioate
SMILESCCOC=C(CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-15-9-10(12(14)17-6-3)7-8-11(13)16-5-2/h9H,4-8H2,1-3H3
InChIKeyNIYKVVBKNFPBGL-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.81
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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Related Compounds

diethyl 2-(bromomethylidene)pentanedioate
CID 71342666
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl hexanedioate
CID 160747628
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl icosanedioate
CID 5058538
diethyl 4-ethylideneheptanedioate
CID 52912519

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(ethoxymethylidene)pentanedioate?
The IUPAC name of diethyl 2-(ethoxymethylidene)pentanedioate (CID 141443037) is diethyl 2-(ethoxymethylidene)pentanedioate.
What is the SMILES notation for diethyl 2-(ethoxymethylidene)pentanedioate?
The canonical SMILES for diethyl 2-(ethoxymethylidene)pentanedioate is CCOC=C(CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(ethoxymethylidene)pentanedioate?
The InChIKey is NIYKVVBKNFPBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-15-9-10(12(14)17-6-3)7-8-11(13)16-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(ethoxymethylidene)pentanedioate?
diethyl 2-(ethoxymethylidene)pentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(ethoxymethylidene)pentanedioate is sourced from PubChem (CID 141443037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).