iron(3+);tris(tridecanoate)

C39H75FeO6 — CID 22072700

IUPACiron(3+);tris(tridecanoate)
SMILESCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C13H26O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h3*2-12H2,1H3,(H,14,15);/q;;;+3/p-3
InChIKeyUVEZHEOAKUCUAD-UHFFFAOYSA-K
MW695.87 g/mol
LogP9.14
Rot. Bonds33

About iron(3+);tris(tridecanoate)

iron(3+);tris(tridecanoate) (PubChem CID 22072700) has the molecular formula C39H75FeO6 and a molecular weight of 695.87 g/mol. Its IUPAC name is iron(3+);tris(tridecanoate).

Molecular Properties

Compound Nameiron(3+);tris(tridecanoate)
PubChem CID22072700
Molecular FormulaC39H75FeO6
Molecular Weight695.87 g/mol
Exact Mass695.49
IUPAC Nameiron(3+);tris(tridecanoate)
SMILESCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C13H26O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h3*2-12H2,1H3,(H,14,15);/q;;;+3/p-3
InChIKeyUVEZHEOAKUCUAD-UHFFFAOYSA-K
XLogP9.14
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iron(3+);tris(tridecanoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

iron(3+);tris(tricosanoate)
CID 102117240
cobalt;iron(3+);tris(octadecanoate)
CID 173369159
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
decanoate;lanthanum(3+)
CID 21139452
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(tridecanoate)?
The IUPAC name of iron(3+);tris(tridecanoate) (CID 22072700) is iron(3+);tris(tridecanoate).
What is the SMILES notation for iron(3+);tris(tridecanoate)?
The canonical SMILES for iron(3+);tris(tridecanoate) is CCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCC(=O)[O-].[Fe+3].
What is the InChIKey of iron(3+);tris(tridecanoate)?
The InChIKey is UVEZHEOAKUCUAD-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H26O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13(14)15;/h3*2-12H2,1H3,(H,14,15);/q;;;+3/p-3.
What are the key properties of iron(3+);tris(tridecanoate)?
iron(3+);tris(tridecanoate) has a molecular weight of 695.87 g/mol, XLogP of 9.14, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(tridecanoate) is sourced from PubChem (CID 22072700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).