bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate

C12H12Fe2O4+2 — CID 23332500

IUPACbis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
SMILESCC(=O)/C=C(/C)[O-].O=C([O-])c1ccccc1.[Fe+2].[Fe+2]
InChIInChI=1S/C7H6O2.C5H8O2.2Fe/c8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;/h1-5H,(H,8,9);3,6H,1-2H3;;/q;;2*+2/p-2/b;4-3-;;
InChIKeyKFYYRPYNGIMKFM-MECAPONASA-L
MW331.91 g/mol
LogP-0.12
Rot. Bonds2

About bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate

bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate (PubChem CID 23332500) has the molecular formula C12H12Fe2O4+2 and a molecular weight of 331.91 g/mol. Its IUPAC name is bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate.

Molecular Properties

Compound Namebis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
PubChem CID23332500
Molecular FormulaC12H12Fe2O4+2
Molecular Weight331.91 g/mol
Exact Mass331.94
IUPAC Namebis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
SMILESCC(=O)/C=C(/C)[O-].O=C([O-])c1ccccc1.[Fe+2].[Fe+2]
InChIInChI=1S/C7H6O2.C5H8O2.2Fe/c8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;/h1-5H,(H,8,9);3,6H,1-2H3;;/q;;2*+2/p-2/b;4-3-;;
InChIKeyKFYYRPYNGIMKFM-MECAPONASA-L
XLogP-0.12
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;benzoate
CID 161103305
ethane;benzoate
CID 90830280
fluoromethane benzoate
CID 162095004
barium(2+) benzoate
CID 22608800
cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830
copper tribenzoate
CID 158096746

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate?
The IUPAC name of bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate (CID 23332500) is bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate.
What is the SMILES notation for bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate?
The canonical SMILES for bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate is CC(=O)/C=C(/C)[O-].O=C([O-])c1ccccc1.[Fe+2].[Fe+2].
What is the InChIKey of bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate?
The InChIKey is KFYYRPYNGIMKFM-MECAPONASA-L. The full InChI is InChI=1S/C7H6O2.C5H8O2.2Fe/c8-7(9)6-4-2-1-3-5-6;1-4(6)3-5(2)7;;/h1-5H,(H,8,9);3,6H,1-2H3;;/q;;2*+2/p-2/b;4-3-;;.
What are the key properties of bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate?
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate has a molecular weight of 331.91 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate is sourced from PubChem (CID 23332500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).