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

C4H4FeO4 — CID 5478817

IUPAC(E)-but-2-enedioic acid;iron
SMILESO=C(O)/C=C\C(=O)O.[Fe]
InChIInChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1-;
InChIKeyOOPLWEDSEDELIX-ODZAUARKSA-N
MW171.92 g/mol
LogP-0.29
Rot. Bonds2

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

(E)-but-2-enedioic acid;iron (PubChem CID 5478817) has the molecular formula C4H4FeO4 and a molecular weight of 171.92 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;iron.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;iron
PubChem CID5478817
Molecular FormulaC4H4FeO4
Molecular Weight171.92 g/mol
Exact Mass171.95
IUPAC Name(E)-but-2-enedioic acid;iron
SMILESO=C(O)/C=C\C(=O)O.[Fe]
InChIInChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1-;
InChIKeyOOPLWEDSEDELIX-ODZAUARKSA-N
XLogP-0.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.92
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;iron?
The IUPAC name of (E)-but-2-enedioic acid;iron (CID 5478817) is (E)-but-2-enedioic acid;iron.
What is the SMILES notation for (E)-but-2-enedioic acid;iron?
The canonical SMILES for (E)-but-2-enedioic acid;iron is O=C(O)/C=C\C(=O)O.[Fe].
What is the InChIKey of (E)-but-2-enedioic acid;iron?
The InChIKey is OOPLWEDSEDELIX-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/b2-1-;.
What are the key properties of (E)-but-2-enedioic acid;iron?
(E)-but-2-enedioic acid;iron has a molecular weight of 171.92 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;iron is sourced from PubChem (CID 5478817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).