diethyl 2,3-diethylbut-2-enedioate

C12H20O4 — CID 3016874

IUPACdiethyl 2,3-diethylbut-2-enedioate
SMILESCCOC(=O)C(CC)=C(CC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3
InChIKeyQLOWJACUTHAHSK-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.23
Rot. Bonds6

About diethyl 2,3-diethylbut-2-enedioate

diethyl 2,3-diethylbut-2-enedioate (PubChem CID 3016874) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is diethyl 2,3-diethylbut-2-enedioate.

Molecular Properties

Compound Namediethyl 2,3-diethylbut-2-enedioate
PubChem CID3016874
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namediethyl 2,3-diethylbut-2-enedioate
SMILESCCOC(=O)C(CC)=C(CC)C(=O)OCC
InChIInChI=1S/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3
InChIKeyQLOWJACUTHAHSK-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-diethylbut-2-enedioate?
The IUPAC name of diethyl 2,3-diethylbut-2-enedioate (CID 3016874) is diethyl 2,3-diethylbut-2-enedioate.
What is the SMILES notation for diethyl 2,3-diethylbut-2-enedioate?
The canonical SMILES for diethyl 2,3-diethylbut-2-enedioate is CCOC(=O)C(CC)=C(CC)C(=O)OCC.
What is the InChIKey of diethyl 2,3-diethylbut-2-enedioate?
The InChIKey is QLOWJACUTHAHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3.
What are the key properties of diethyl 2,3-diethylbut-2-enedioate?
diethyl 2,3-diethylbut-2-enedioate has a molecular weight of 228.29 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-diethylbut-2-enedioate is sourced from PubChem (CID 3016874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).