iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)

C54H93FeO6 — CID 20842033

IUPACiron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C18H32O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*7-6-,10-9-;
InChIKeyAEJDTAYHARDWRW-VLKMOBIUSA-K
MW894.18 g/mol
LogP13.65
Rot. Bonds42

About iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)

iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) (PubChem CID 20842033) has the molecular formula C54H93FeO6 and a molecular weight of 894.18 g/mol. Its IUPAC name is iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate).

Molecular Properties

Compound Nameiron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
PubChem CID20842033
Molecular FormulaC54H93FeO6
Molecular Weight894.18 g/mol
Exact Mass893.63
IUPAC Nameiron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Fe+3]
InChIInChI=1S/3C18H32O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*7-6-,10-9-;
InChIKeyAEJDTAYHARDWRW-VLKMOBIUSA-K
XLogP13.65
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.18
LogP ≤ 513.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) 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

(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
CID 159769505
azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 162516291
iron(3+);(Z)-octadec-9-enoate
CID 22297787
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)?
The IUPAC name of iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) (CID 20842033) is iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate).
What is the SMILES notation for iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)?
The canonical SMILES for iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Fe+3].
What is the InChIKey of iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)?
The InChIKey is AEJDTAYHARDWRW-VLKMOBIUSA-K. The full InChI is InChI=1S/3C18H32O2.Fe/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3/b3*7-6-,10-9-;.
What are the key properties of iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)?
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) has a molecular weight of 894.18 g/mol, XLogP of 13.65, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate) is sourced from PubChem (CID 20842033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).