(Z)-but-2-enedioic acid;hydrate

C4H6O5 — CID 86620054

IUPAC(Z)-but-2-enedioic acid;hydrate
SMILESO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H2/b2-1-;
InChIKeyHAFWELDDNUXLCK-ODZAUARKSA-N
MW134.09 g/mol
LogP-1.11
Rot. Bonds2

About (Z)-but-2-enedioic acid;hydrate

(Z)-but-2-enedioic acid;hydrate (PubChem CID 86620054) has the molecular formula C4H6O5 and a molecular weight of 134.09 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;hydrate
PubChem CID86620054
Molecular FormulaC4H6O5
Molecular Weight134.09 g/mol
Exact Mass134.02
IUPAC Name(Z)-but-2-enedioic acid;hydrate
SMILESO.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H2/b2-1-;
InChIKeyHAFWELDDNUXLCK-ODZAUARKSA-N
XLogP-1.11
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 5-1.11
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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;hydrate (CID 86620054) is (Z)-but-2-enedioic acid;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;hydrate is O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;hydrate?
The InChIKey is HAFWELDDNUXLCK-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.H2O/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);1H2/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;hydrate?
(Z)-but-2-enedioic acid;hydrate has a molecular weight of 134.09 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;hydrate is sourced from PubChem (CID 86620054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).