tris(2-ethyl-3-oxopentanoate);iron(3+)

C21H33FeO9 — CID 158768715

IUPACtris(2-ethyl-3-oxopentanoate);iron(3+)
SMILESCCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].[Fe+3]
InChIInChI=1S/3C7H12O3.Fe/c3*1-3-5(7(9)10)6(8)4-2;/h3*5H,3-4H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyIPPAPAHBTPIMKZ-UHFFFAOYSA-K
MW485.33 g/mol
LogP-0.78
Rot. Bonds12

About tris(2-ethyl-3-oxopentanoate);iron(3+)

tris(2-ethyl-3-oxopentanoate);iron(3+) (PubChem CID 158768715) has the molecular formula C21H33FeO9 and a molecular weight of 485.33 g/mol. Its IUPAC name is tris(2-ethyl-3-oxopentanoate);iron(3+).

Molecular Properties

Compound Nametris(2-ethyl-3-oxopentanoate);iron(3+)
PubChem CID158768715
Molecular FormulaC21H33FeO9
Molecular Weight485.33 g/mol
Exact Mass485.15
IUPAC Nametris(2-ethyl-3-oxopentanoate);iron(3+)
SMILESCCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].[Fe+3]
InChIInChI=1S/3C7H12O3.Fe/c3*1-3-5(7(9)10)6(8)4-2;/h3*5H,3-4H2,1-2H3,(H,9,10);/q;;;+3/p-3
InChIKeyIPPAPAHBTPIMKZ-UHFFFAOYSA-K
XLogP-0.78
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dialuminum;tris(2-ethylpropanedioate)
CID 157429593
magnesium 2-ethylpropanedioate
CID 22261989
bis(2-ethyl-3-oxohexanoate);titanium(4+)
CID 175883309
bis(2-ethyl-3-oxobutanoate);platinum(2+)
CID 87075399
aluminum;2-ethyl-3-oxobutanoate;dihydroxide
CID 174056917
4-ethyl-5-methylhept-5-en-3-one
CID 131227895
tris(2-ethyl-3-oxobutanoate);propan-2-ol;zirconium(3+)
CID 172999441
bis(2-ethyl-3-oxobutanoate);bis(propan-2-ol);zirconium(2+)
CID 87072394
bis(2-ethyl-3-oxobutanoate);bis(2-methylpropan-1-ol);zirconium(2+)
CID 87420710
bis(2-ethyl-3-oxobutanoate);propane-1,3-diol;titanium(2+)
CID 87088599
lithium;potassium;2-propylpropanedioate
CID 139411515
(2S)-3-oxo-2-propylpentanoic acid
CID 40565903

Frequently Asked Questions

What is the IUPAC name of tris(2-ethyl-3-oxopentanoate);iron(3+)?
The IUPAC name of tris(2-ethyl-3-oxopentanoate);iron(3+) (CID 158768715) is tris(2-ethyl-3-oxopentanoate);iron(3+).
What is the SMILES notation for tris(2-ethyl-3-oxopentanoate);iron(3+)?
The canonical SMILES for tris(2-ethyl-3-oxopentanoate);iron(3+) is CCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].CCC(=O)C(CC)C(=O)[O-].[Fe+3].
What is the InChIKey of tris(2-ethyl-3-oxopentanoate);iron(3+)?
The InChIKey is IPPAPAHBTPIMKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H12O3.Fe/c3*1-3-5(7(9)10)6(8)4-2;/h3*5H,3-4H2,1-2H3,(H,9,10);/q;;;+3/p-3.
What are the key properties of tris(2-ethyl-3-oxopentanoate);iron(3+)?
tris(2-ethyl-3-oxopentanoate);iron(3+) has a molecular weight of 485.33 g/mol, XLogP of -0.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethyl-3-oxopentanoate);iron(3+) is sourced from PubChem (CID 158768715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).