dimethyl (E)-but-2-enedioate

C6H8O4 — CID 637568

💊View drug profile → dimethyl fumarate
IUPACdimethyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyLDCRTTXIJACKKU-ONEGZZNKSA-N
MW144.13 g/mol
LogP-0.11
Rot. Bonds2

About dimethyl (E)-but-2-enedioate

dimethyl (E)-but-2-enedioate (PubChem CID 637568) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is dimethyl (E)-but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-but-2-enedioate
PubChem CID637568
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namedimethyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC
InChIInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKeyLDCRTTXIJACKKU-ONEGZZNKSA-N
XLogP-0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.11
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

Methyl Acrylate
CID 7294
Monomethyl Fumarate
CID 5369209
Dimethyl maleate
CID 5271565
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Monoethyl fumarate
CID 5358902
Methyl Crotonate
CID 638132
Methyl sorbate
CID 5323650
Dibutyl fumarate
CID 5271570
Monomethyl maleate
CID 5354456
Monoethyl maleate
CID 5354457

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-but-2-enedioate?
The IUPAC name of dimethyl (E)-but-2-enedioate (CID 637568) is dimethyl (E)-but-2-enedioate.
What is the SMILES notation for dimethyl (E)-but-2-enedioate?
The canonical SMILES for dimethyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC.
What is the InChIKey of dimethyl (E)-but-2-enedioate?
The InChIKey is LDCRTTXIJACKKU-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-but-2-enedioate?
dimethyl (E)-but-2-enedioate has a molecular weight of 144.13 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-but-2-enedioate is sourced from PubChem (CID 637568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).