iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)

C33H63FeO3 — CID 69456430

IUPACiron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)
SMILESCCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.[Fe+3]
InChIInChI=1S/3C11H21O.Fe/c3*1-3-10(12)11(2)8-6-4-5-7-9-11;/h3*10H,3-9H2,1-2H3;/q3*-1;+3
InChIKeyISJUZSUCAQGINQ-UHFFFAOYSA-N
MW563.71 g/mol
LogP7.45
Rot. Bonds6

About iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)

iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate) (PubChem CID 69456430) has the molecular formula C33H63FeO3 and a molecular weight of 563.71 g/mol. Its IUPAC name is iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate).

Molecular Properties

Compound Nameiron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)
PubChem CID69456430
Molecular FormulaC33H63FeO3
Molecular Weight563.71 g/mol
Exact Mass563.41
IUPAC Nameiron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)
SMILESCCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.[Fe+3]
InChIInChI=1S/3C11H21O.Fe/c3*1-3-10(12)11(2)8-6-4-5-7-9-11;/h3*10H,3-9H2,1-2H3;/q3*-1;+3
InChIKeyISJUZSUCAQGINQ-UHFFFAOYSA-N
XLogP7.45
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.71
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)?
The IUPAC name of iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate) (CID 69456430) is iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate).
What is the SMILES notation for iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)?
The canonical SMILES for iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate) is CCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.CCC([O-])C1(C)CCCCCC1.[Fe+3].
What is the InChIKey of iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)?
The InChIKey is ISJUZSUCAQGINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H21O.Fe/c3*1-3-10(12)11(2)8-6-4-5-7-9-11;/h3*10H,3-9H2,1-2H3;/q3*-1;+3.
What are the key properties of iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate)?
iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate) has a molecular weight of 563.71 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(1-(1-methylcycloheptyl)propan-1-olate) is sourced from PubChem (CID 69456430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).