(E)-but-2-enedioic acid;ethenoxyethene

C12H16O6 — CID 87702747

IUPAC(E)-but-2-enedioic acid;ethenoxyethene
SMILESC=COC=C.C=COC=C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C4H6O/c5-3(6)1-2-4(7)8;2*1-3-5-4-2/h1-2H,(H,5,6)(H,7,8);2*3-4H,1-2H2/b2-1+;;
InChIKeyUDMISWQFSRAESJ-SEPHDYHBSA-N
MW256.25 g/mol
LogP2.29
Rot. Bonds6

About (E)-but-2-enedioic acid;ethenoxyethene

(E)-but-2-enedioic acid;ethenoxyethene (PubChem CID 87702747) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethenoxyethene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethenoxyethene
PubChem CID87702747
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(E)-but-2-enedioic acid;ethenoxyethene
SMILESC=COC=C.C=COC=C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.2C4H6O/c5-3(6)1-2-4(7)8;2*1-3-5-4-2/h1-2H,(H,5,6)(H,7,8);2*3-4H,1-2H2/b2-1+;;
InChIKeyUDMISWQFSRAESJ-SEPHDYHBSA-N
XLogP2.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;ethenoxyethene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;ethene;ethenoxyethene
CID 173139287
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(Z)-but-2-enedioic acid;ethene;manganese
CID 54606396
sodium;(Z)-but-2-enedioic acid;ethene
CID 54602803
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethenoxyethene?
The IUPAC name of (E)-but-2-enedioic acid;ethenoxyethene (CID 87702747) is (E)-but-2-enedioic acid;ethenoxyethene.
What is the SMILES notation for (E)-but-2-enedioic acid;ethenoxyethene?
The canonical SMILES for (E)-but-2-enedioic acid;ethenoxyethene is C=COC=C.C=COC=C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethenoxyethene?
The InChIKey is UDMISWQFSRAESJ-SEPHDYHBSA-N. The full InChI is InChI=1S/C4H4O4.2C4H6O/c5-3(6)1-2-4(7)8;2*1-3-5-4-2/h1-2H,(H,5,6)(H,7,8);2*3-4H,1-2H2/b2-1+;;.
What are the key properties of (E)-but-2-enedioic acid;ethenoxyethene?
(E)-but-2-enedioic acid;ethenoxyethene has a molecular weight of 256.25 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethenoxyethene is sourced from PubChem (CID 87702747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).