iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)

C45H85Fe2O10 — CID 90474779

IUPACiron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
SMILESCC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Fe+2].[Fe+3]
InChIInChI=1S/5C9H18O2.2Fe/c5*1-7(5-8(10)11)6-9(2,3)4;;/h5*7H,5-6H2,1-4H3,(H,10,11);;/q;;;;;+2;+3/p-5
InChIKeyXZUCJNUXOCGYES-UHFFFAOYSA-I
MW897.85 g/mol
LogP5.99
Rot. Bonds15

About iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)

iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate) (PubChem CID 90474779) has the molecular formula C45H85Fe2O10 and a molecular weight of 897.85 g/mol. Its IUPAC name is iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate).

Molecular Properties

Compound Nameiron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
PubChem CID90474779
Molecular FormulaC45H85Fe2O10
Molecular Weight897.85 g/mol
Exact Mass897.48
IUPAC Nameiron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
SMILESCC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Fe+2].[Fe+3]
InChIInChI=1S/5C9H18O2.2Fe/c5*1-7(5-8(10)11)6-9(2,3)4;;/h5*7H,5-6H2,1-4H3,(H,10,11);;/q;;;;;+2;+3/p-5
InChIKeyXZUCJNUXOCGYES-UHFFFAOYSA-I
XLogP5.99
TPSA200.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.85
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(3,5,5-trimethylhexanoate)
CID 20846402
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
3,5,5-trimethylhexanehydrazide
CID 142619235
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834

Frequently Asked Questions

What is the IUPAC name of iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)?
The IUPAC name of iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate) (CID 90474779) is iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate).
What is the SMILES notation for iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)?
The canonical SMILES for iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate) is CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Fe+2].[Fe+3].
What is the InChIKey of iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)?
The InChIKey is XZUCJNUXOCGYES-UHFFFAOYSA-I. The full InChI is InChI=1S/5C9H18O2.2Fe/c5*1-7(5-8(10)11)6-9(2,3)4;;/h5*7H,5-6H2,1-4H3,(H,10,11);;/q;;;;;+2;+3/p-5.
What are the key properties of iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)?
iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate) has a molecular weight of 897.85 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate) is sourced from PubChem (CID 90474779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).