but-2-enedioic acid;molecular hydrogen

C4H6O4 — CID 173032424

IUPACbut-2-enedioic acid;molecular hydrogen
SMILESO=C(O)C=CC(=O)O.[H][H]
InChIInChI=1S/C4H4O4.H2/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H
InChIKeyMDISUQIOICFHJQ-UHFFFAOYSA-N
MW118.09 g/mol
LogP-0.04
Rot. Bonds2

About but-2-enedioic acid;molecular hydrogen

but-2-enedioic acid;molecular hydrogen (PubChem CID 173032424) has the molecular formula C4H6O4 and a molecular weight of 118.09 g/mol. Its IUPAC name is but-2-enedioic acid;molecular hydrogen.

Molecular Properties

Compound Namebut-2-enedioic acid;molecular hydrogen
PubChem CID173032424
Molecular FormulaC4H6O4
Molecular Weight118.09 g/mol
Exact Mass118.03
IUPAC Namebut-2-enedioic acid;molecular hydrogen
SMILESO=C(O)C=CC(=O)O.[H][H]
InChIInChI=1S/C4H4O4.H2/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H
InChIKeyMDISUQIOICFHJQ-UHFFFAOYSA-N
XLogP-0.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.09
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
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
azane;bis((E)-but-2-enedioic acid)
CID 87996706
but-2-enedioic acid;dihydrate
CID 76541248
(Z)-but-2-enedioic acid;gold
CID 174837134
(Z)-but-2-enedioic acid;neodymium
CID 87072249

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;molecular hydrogen?
The IUPAC name of but-2-enedioic acid;molecular hydrogen (CID 173032424) is but-2-enedioic acid;molecular hydrogen.
What is the SMILES notation for but-2-enedioic acid;molecular hydrogen?
The canonical SMILES for but-2-enedioic acid;molecular hydrogen is O=C(O)C=CC(=O)O.[H][H].
What is the InChIKey of but-2-enedioic acid;molecular hydrogen?
The InChIKey is MDISUQIOICFHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.H2/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H.
What are the key properties of but-2-enedioic acid;molecular hydrogen?
but-2-enedioic acid;molecular hydrogen has a molecular weight of 118.09 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;molecular hydrogen is sourced from PubChem (CID 173032424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).