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

C8H8O12 — CID 159788115

IUPAC(E)-but-2-enedioic acid;oxalic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C4H4O4.2C2H2O4/c5-3(6)1-2-4(7)8;2*3-1(4)2(5)6/h1-2H,(H,5,6)(H,7,8);2*(H,3,4)(H,5,6)/b2-1+;;
InChIKeyWCFZUKDVIODWHS-SEPHDYHBSA-N
MW296.14 g/mol
LogP-1.98
Rot. Bonds2

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

(E)-but-2-enedioic acid;oxalic acid (PubChem CID 159788115) has the molecular formula C8H8O12 and a molecular weight of 296.14 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;oxalic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;oxalic acid
PubChem CID159788115
Molecular FormulaC8H8O12
Molecular Weight296.14 g/mol
Exact Mass296.00
IUPAC Name(E)-but-2-enedioic acid;oxalic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C4H4O4.2C2H2O4/c5-3(6)1-2-4(7)8;2*3-1(4)2(5)6/h1-2H,(H,5,6)(H,7,8);2*(H,3,4)(H,5,6)/b2-1+;;
InChIKeyWCFZUKDVIODWHS-SEPHDYHBSA-N
XLogP-1.98
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.14
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;oxalic acid
CID 87375640
heptadecakis((E)-but-2-enedioic acid);oxalic acid;hexahydrochloride
CID 174434275
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073039
CID 87073039
(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
(Z)-but-2-enedioic acid;manganese
CID 87121555
(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;oxalic acid?
The IUPAC name of (E)-but-2-enedioic acid;oxalic acid (CID 159788115) is (E)-but-2-enedioic acid;oxalic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;oxalic acid?
The canonical SMILES for (E)-but-2-enedioic acid;oxalic acid is O=C(O)/C=C/C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;oxalic acid?
The InChIKey is WCFZUKDVIODWHS-SEPHDYHBSA-N. The full InChI is InChI=1S/C4H4O4.2C2H2O4/c5-3(6)1-2-4(7)8;2*3-1(4)2(5)6/h1-2H,(H,5,6)(H,7,8);2*(H,3,4)(H,5,6)/b2-1+;;.
What are the key properties of (E)-but-2-enedioic acid;oxalic acid?
(E)-but-2-enedioic acid;oxalic acid has a molecular weight of 296.14 g/mol, XLogP of -1.98, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;oxalic acid is sourced from PubChem (CID 159788115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).