iron(2+);bis((Z)-octadec-11-enoate)

C36H66FeO4 — CID 175691867

IUPACiron(2+);bis((Z)-octadec-11-enoate)
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)[O-].CCCCCC/C=C\CCCCCCCCCC(=O)[O-].[Fe+2]
InChIInChI=1S/2C18H34O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*7-8H,2-6,9-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*8-7-;
InChIKeyGOGYGYXCBQJKGI-ATMONBRVSA-L
MW618.77 g/mol
LogP9.55
Rot. Bonds30

About iron(2+);bis((Z)-octadec-11-enoate)

iron(2+);bis((Z)-octadec-11-enoate) (PubChem CID 175691867) has the molecular formula C36H66FeO4 and a molecular weight of 618.77 g/mol. Its IUPAC name is iron(2+);bis((Z)-octadec-11-enoate).

Molecular Properties

Compound Nameiron(2+);bis((Z)-octadec-11-enoate)
PubChem CID175691867
Molecular FormulaC36H66FeO4
Molecular Weight618.77 g/mol
Exact Mass618.43
IUPAC Nameiron(2+);bis((Z)-octadec-11-enoate)
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)[O-].CCCCCC/C=C\CCCCCCCCCC(=O)[O-].[Fe+2]
InChIInChI=1S/2C18H34O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*7-8H,2-6,9-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*8-7-;
InChIKeyGOGYGYXCBQJKGI-ATMONBRVSA-L
XLogP9.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

magnesium;iron(2+);tetrakis((Z)-octadec-9-enoate)
CID 173033354
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis((Z)-octadec-11-enoate)?
The IUPAC name of iron(2+);bis((Z)-octadec-11-enoate) (CID 175691867) is iron(2+);bis((Z)-octadec-11-enoate).
What is the SMILES notation for iron(2+);bis((Z)-octadec-11-enoate)?
The canonical SMILES for iron(2+);bis((Z)-octadec-11-enoate) is CCCCCC/C=C\CCCCCCCCCC(=O)[O-].CCCCCC/C=C\CCCCCCCCCC(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);bis((Z)-octadec-11-enoate)?
The InChIKey is GOGYGYXCBQJKGI-ATMONBRVSA-L. The full InChI is InChI=1S/2C18H34O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*7-8H,2-6,9-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*8-7-;.
What are the key properties of iron(2+);bis((Z)-octadec-11-enoate)?
iron(2+);bis((Z)-octadec-11-enoate) has a molecular weight of 618.77 g/mol, XLogP of 9.55, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis((Z)-octadec-11-enoate) is sourced from PubChem (CID 175691867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).