diethyl (Z)-2,3-diacetylbut-2-enedioate

C12H16O6 — CID 12514308

IUPACdiethyl (Z)-2,3-diacetylbut-2-enedioate
SMILESCCOC(=O)/C(C(C)=O)=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h5-6H2,1-4H3/b10-9-
InChIKeyWPEYOCYUONHVAA-KTKRTIGZSA-N
MW256.25 g/mol
LogP0.59
Rot. Bonds6

About diethyl (Z)-2,3-diacetylbut-2-enedioate

diethyl (Z)-2,3-diacetylbut-2-enedioate (PubChem CID 12514308) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl (Z)-2,3-diacetylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2,3-diacetylbut-2-enedioate
PubChem CID12514308
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl (Z)-2,3-diacetylbut-2-enedioate
SMILESCCOC(=O)/C(C(C)=O)=C(/C(C)=O)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h5-6H2,1-4H3/b10-9-
InChIKeyWPEYOCYUONHVAA-KTKRTIGZSA-N
XLogP0.59
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2,3-diacetylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2,3-diacetylbut-2-enedioate (CID 12514308) is diethyl (Z)-2,3-diacetylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2,3-diacetylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2,3-diacetylbut-2-enedioate is CCOC(=O)/C(C(C)=O)=C(/C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2,3-diacetylbut-2-enedioate?
The InChIKey is WPEYOCYUONHVAA-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h5-6H2,1-4H3/b10-9-.
What are the key properties of diethyl (Z)-2,3-diacetylbut-2-enedioate?
diethyl (Z)-2,3-diacetylbut-2-enedioate has a molecular weight of 256.25 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2,3-diacetylbut-2-enedioate is sourced from PubChem (CID 12514308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).