but-2-enedioic acid;dihydrate

C4H8O6 — CID 76541248

IUPACbut-2-enedioic acid;dihydrate
SMILESO.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.2H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyNWLPAIVRIWBEIT-UHFFFAOYSA-N
MW152.10 g/mol
LogP-1.94
Rot. Bonds2

About but-2-enedioic acid;dihydrate

but-2-enedioic acid;dihydrate (PubChem CID 76541248) has the molecular formula C4H8O6 and a molecular weight of 152.10 g/mol. Its IUPAC name is but-2-enedioic acid;dihydrate.

Molecular Properties

Compound Namebut-2-enedioic acid;dihydrate
PubChem CID76541248
Molecular FormulaC4H8O6
Molecular Weight152.10 g/mol
Exact Mass152.03
IUPAC Namebut-2-enedioic acid;dihydrate
SMILESO.O.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.2H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H2
InChIKeyNWLPAIVRIWBEIT-UHFFFAOYSA-N
XLogP-1.94
TPSA137.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.10
LogP ≤ 5-1.94
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

tris(but-2-enedioic acid);hydrate
CID 173409563
(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
CID 76552400
CID 76552400
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;gold
CID 174837134
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;dihydrate?
The IUPAC name of but-2-enedioic acid;dihydrate (CID 76541248) is but-2-enedioic acid;dihydrate.
What is the SMILES notation for but-2-enedioic acid;dihydrate?
The canonical SMILES for but-2-enedioic acid;dihydrate is O.O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;dihydrate?
The InChIKey is NWLPAIVRIWBEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.2H2O/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);2*1H2.
What are the key properties of but-2-enedioic acid;dihydrate?
but-2-enedioic acid;dihydrate has a molecular weight of 152.10 g/mol, XLogP of -1.94, 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;dihydrate is sourced from PubChem (CID 76541248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).