(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione

C10H8O6 — CID 67262273

IUPAC(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H4O4/c7-5-1-2-6(8)4-3-5;5-3(6)1-2-4(7)8/h1-4H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJSCCYBIPKNPDSK-WLHGVMLRSA-N
MW224.17 g/mol
LogP-0.04
Rot. Bonds2

About (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione

(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione (PubChem CID 67262273) has the molecular formula C10H8O6 and a molecular weight of 224.17 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
PubChem CID67262273
Molecular FormulaC10H8O6
Molecular Weight224.17 g/mol
Exact Mass224.03
IUPAC Name(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)/C=C/C(=O)O.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C4H4O4/c7-5-1-2-6(8)4-3-5;5-3(6)1-2-4(7)8/h1-4H;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJSCCYBIPKNPDSK-WLHGVMLRSA-N
XLogP-0.04
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexa-2,5-diene-1,4-dione;prop-2-enoic acid
CID 67642756
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;gold
CID 174837134
but-2-enedioic acid;dihydrate
CID 76541248

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione (CID 67262273) is (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione is O=C(O)/C=C/C(=O)O.O=C1C=CC(=O)C=C1.
What is the InChIKey of (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione?
The InChIKey is JSCCYBIPKNPDSK-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H4O2.C4H4O4/c7-5-1-2-6(8)4-3-5;5-3(6)1-2-4(7)8/h1-4H;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione?
(E)-but-2-enedioic acid;cyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.17 g/mol, XLogP of -0.04, 2 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;cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67262273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).