diethyl (2E,5E)-4-oxohepta-2,5-dienedioate

C11H14O5 — CID 10922203

IUPACdiethyl (2E,5E)-4-oxohepta-2,5-dienedioate
SMILESCCOC(=O)/C=C/C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C11H14O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLHMUOUUDFCOZNB-KQQUZDAGSA-N
MW226.23 g/mol
LogP0.79
Rot. Bonds6

About diethyl (2E,5E)-4-oxohepta-2,5-dienedioate

diethyl (2E,5E)-4-oxohepta-2,5-dienedioate (PubChem CID 10922203) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is diethyl (2E,5E)-4-oxohepta-2,5-dienedioate.

Molecular Properties

Compound Namediethyl (2E,5E)-4-oxohepta-2,5-dienedioate
PubChem CID10922203
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namediethyl (2E,5E)-4-oxohepta-2,5-dienedioate
SMILESCCOC(=O)/C=C/C(=O)/C=C/C(=O)OCC
InChIInChI=1S/C11H14O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
InChIKeyLHMUOUUDFCOZNB-KQQUZDAGSA-N
XLogP0.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-oxohex-2-enoate
CID 10725597
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
ethyl 4-oxohept-2-enoate
CID 71425644
2-bromopropane;diethyl but-2-enedioate
CID 158645585
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
CID 87309385
CID 87309385
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
(Z)-4-ethoxy-4-oxobut-2-enoic acid;gadolinium
CID 175407847

Frequently Asked Questions

What is the IUPAC name of diethyl (2E,5E)-4-oxohepta-2,5-dienedioate?
The IUPAC name of diethyl (2E,5E)-4-oxohepta-2,5-dienedioate (CID 10922203) is diethyl (2E,5E)-4-oxohepta-2,5-dienedioate.
What is the SMILES notation for diethyl (2E,5E)-4-oxohepta-2,5-dienedioate?
The canonical SMILES for diethyl (2E,5E)-4-oxohepta-2,5-dienedioate is CCOC(=O)/C=C/C(=O)/C=C/C(=O)OCC.
What is the InChIKey of diethyl (2E,5E)-4-oxohepta-2,5-dienedioate?
The InChIKey is LHMUOUUDFCOZNB-KQQUZDAGSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+.
What are the key properties of diethyl (2E,5E)-4-oxohepta-2,5-dienedioate?
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate has a molecular weight of 226.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E,5E)-4-oxohepta-2,5-dienedioate is sourced from PubChem (CID 10922203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).