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

C5H6O6 — CID 87892293

IUPAC(E)-but-2-enedioic acid;formic acid
SMILESO=C(O)/C=C/C(=O)O.O=CO
InChIInChI=1S/C4H4O4.CH2O2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);1H,(H,2,3)/b2-1+;
InChIKeyKGYDXAHUIYIFLN-TYYBGVCCSA-N
MW162.10 g/mol
LogP-0.59
Rot. Bonds2

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

(E)-but-2-enedioic acid;formic acid (PubChem CID 87892293) has the molecular formula C5H6O6 and a molecular weight of 162.10 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;formic acid.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;formic acid
PubChem CID87892293
Molecular FormulaC5H6O6
Molecular Weight162.10 g/mol
Exact Mass162.02
IUPAC Name(E)-but-2-enedioic acid;formic acid
SMILESO=C(O)/C=C/C(=O)O.O=CO
InChIInChI=1S/C4H4O4.CH2O2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);1H,(H,2,3)/b2-1+;
InChIKeyKGYDXAHUIYIFLN-TYYBGVCCSA-N
XLogP-0.59
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.10
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;but-2-enedioic acid;formic acid
CID 160941999
(Z)-but-2-enedioic acid;formic acid;sulfuric acid
CID 174323029
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022
(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
CID 76552400
CID 76552400

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;formic acid?
The IUPAC name of (E)-but-2-enedioic acid;formic acid (CID 87892293) is (E)-but-2-enedioic acid;formic acid.
What is the SMILES notation for (E)-but-2-enedioic acid;formic acid?
The canonical SMILES for (E)-but-2-enedioic acid;formic acid is O=C(O)/C=C/C(=O)O.O=CO.
What is the InChIKey of (E)-but-2-enedioic acid;formic acid?
The InChIKey is KGYDXAHUIYIFLN-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.CH2O2/c5-3(6)1-2-4(7)8;2-1-3/h1-2H,(H,5,6)(H,7,8);1H,(H,2,3)/b2-1+;.
What are the key properties of (E)-but-2-enedioic acid;formic acid?
(E)-but-2-enedioic acid;formic acid has a molecular weight of 162.10 g/mol, XLogP of -0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;formic acid is sourced from PubChem (CID 87892293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).