tris(2,2-diethylpropanedioate);iron(6+)

C21H30FeO12 — CID 158005810

IUPACtris(2,2-diethylpropanedioate);iron(6+)
SMILESCCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].[Fe+6]
InChIInChI=1S/3C7H12O4.Fe/c3*1-3-7(4-2,5(8)9)6(10)11;/h3*3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;+6/p-6
InChIKeyFEGVKTGRFKGMTA-UHFFFAOYSA-H
MW530.30 g/mol
LogP-5.12
Rot. Bonds12

About tris(2,2-diethylpropanedioate);iron(6+)

tris(2,2-diethylpropanedioate);iron(6+) (PubChem CID 158005810) has the molecular formula C21H30FeO12 and a molecular weight of 530.30 g/mol. Its IUPAC name is tris(2,2-diethylpropanedioate);iron(6+).

Molecular Properties

Compound Nametris(2,2-diethylpropanedioate);iron(6+)
PubChem CID158005810
Molecular FormulaC21H30FeO12
Molecular Weight530.30 g/mol
Exact Mass530.11
IUPAC Nametris(2,2-diethylpropanedioate);iron(6+)
SMILESCCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].[Fe+6]
InChIInChI=1S/3C7H12O4.Fe/c3*1-3-7(4-2,5(8)9)6(10)11;/h3*3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;+6/p-6
InChIKeyFEGVKTGRFKGMTA-UHFFFAOYSA-H
XLogP-5.12
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.30
LogP ≤ 5-5.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

aluminum;2,2-diethyl-3-oxobutanoate;bis(propan-2-olate)
CID 173091760
2,2-diethylpropanedioate;bis(diphenyliodanium)
CID 87066824
lithium;sodium;2,2-dipropylpropanedioate
CID 139411996
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
2-carboxy-2-ethyl-4-methylpentanoate;tetramethylazanium
CID 159438635
copper bis(2,2-dimethylbutanoate)
CID 158983078
carbanylium;2,2-dimethylbutanoate
CID 157088844
azanium 2,2-dimethylbutanoate
CID 90967382
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
butane;2-butyl-2-propylpropanedioate;2-ethyl-2-hexylpropanedioate
CID 18694759
calcium 2,2-didodecylpropanedioate
CID 153423845
dipotassium;2,2-dipentylpropanedioate
CID 139411547

Frequently Asked Questions

What is the IUPAC name of tris(2,2-diethylpropanedioate);iron(6+)?
The IUPAC name of tris(2,2-diethylpropanedioate);iron(6+) (CID 158005810) is tris(2,2-diethylpropanedioate);iron(6+).
What is the SMILES notation for tris(2,2-diethylpropanedioate);iron(6+)?
The canonical SMILES for tris(2,2-diethylpropanedioate);iron(6+) is CCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].CCC(CC)(C(=O)[O-])C(=O)[O-].[Fe+6].
What is the InChIKey of tris(2,2-diethylpropanedioate);iron(6+)?
The InChIKey is FEGVKTGRFKGMTA-UHFFFAOYSA-H. The full InChI is InChI=1S/3C7H12O4.Fe/c3*1-3-7(4-2,5(8)9)6(10)11;/h3*3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;;+6/p-6.
What are the key properties of tris(2,2-diethylpropanedioate);iron(6+)?
tris(2,2-diethylpropanedioate);iron(6+) has a molecular weight of 530.30 g/mol, XLogP of -5.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-diethylpropanedioate);iron(6+) is sourced from PubChem (CID 158005810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).