diethyl but-2-enedioate

C8H12O4 — CID 12201

IUPACdiethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIEPRKVQEAMIZSS-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About diethyl but-2-enedioate

diethyl but-2-enedioate (PubChem CID 12201) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is diethyl but-2-enedioate.

Molecular Properties

Compound Namediethyl but-2-enedioate
PubChem CID12201
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namediethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKeyIEPRKVQEAMIZSS-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
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 Acrylate
CID 8821
Dimethyl Fumarate
CID 637568
Dimethyl maleate
CID 5271565
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Monoethyl fumarate
CID 5358902
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Dibutyl fumarate
CID 5271570
Monoethyl maleate
CID 5354457
2-Butenoic acid, ethyl ester
CID 12191

Frequently Asked Questions

What is the IUPAC name of diethyl but-2-enedioate?
The IUPAC name of diethyl but-2-enedioate (CID 12201) is diethyl but-2-enedioate.
What is the SMILES notation for diethyl but-2-enedioate?
The canonical SMILES for diethyl but-2-enedioate is CCOC(=O)C=CC(=O)OCC.
What is the InChIKey of diethyl but-2-enedioate?
The InChIKey is IEPRKVQEAMIZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of diethyl but-2-enedioate?
diethyl but-2-enedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl but-2-enedioate is sourced from PubChem (CID 12201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).