diethyl (E,5E)-5-ethylidenehex-2-enedioate

C12H18O4 — CID 15366436

IUPACdiethyl (E,5E)-5-ethylidenehex-2-enedioate
SMILESC/C=C(\C/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-10(12(14)16-6-3)8-7-9-11(13)15-5-2/h4,7,9H,5-6,8H2,1-3H3/b9-7+,10-4+
InChIKeyOJCSZIBLQJHZQG-FXLUECPISA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds6

About diethyl (E,5E)-5-ethylidenehex-2-enedioate

diethyl (E,5E)-5-ethylidenehex-2-enedioate (PubChem CID 15366436) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is diethyl (E,5E)-5-ethylidenehex-2-enedioate.

Molecular Properties

Compound Namediethyl (E,5E)-5-ethylidenehex-2-enedioate
PubChem CID15366436
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namediethyl (E,5E)-5-ethylidenehex-2-enedioate
SMILESC/C=C(\C/C=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O4/c1-4-10(12(14)16-6-3)8-7-9-11(13)15-5-2/h4,7,9H,5-6,8H2,1-3H3/b9-7+,10-4+
InChIKeyOJCSZIBLQJHZQG-FXLUECPISA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
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CID 88935582
CID 88935582
ethyl 4-chlorobut-2-enoate
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ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (E)-but-2-enoate;methanamine
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diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl hepta-2,4-dienoate
CID 54483010
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (E)-octadec-2-enoate
CID 10913939

Frequently Asked Questions

What is the IUPAC name of diethyl (E,5E)-5-ethylidenehex-2-enedioate?
The IUPAC name of diethyl (E,5E)-5-ethylidenehex-2-enedioate (CID 15366436) is diethyl (E,5E)-5-ethylidenehex-2-enedioate.
What is the SMILES notation for diethyl (E,5E)-5-ethylidenehex-2-enedioate?
The canonical SMILES for diethyl (E,5E)-5-ethylidenehex-2-enedioate is C/C=C(\C/C=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (E,5E)-5-ethylidenehex-2-enedioate?
The InChIKey is OJCSZIBLQJHZQG-FXLUECPISA-N. The full InChI is InChI=1S/C12H18O4/c1-4-10(12(14)16-6-3)8-7-9-11(13)15-5-2/h4,7,9H,5-6,8H2,1-3H3/b9-7+,10-4+.
What are the key properties of diethyl (E,5E)-5-ethylidenehex-2-enedioate?
diethyl (E,5E)-5-ethylidenehex-2-enedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E,5E)-5-ethylidenehex-2-enedioate is sourced from PubChem (CID 15366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).