iron(3+);tris(3-pentylpentane-2,4-dione)

C30H54FeO6+3 — CID 159636722

IUPACiron(3+);tris(3-pentylpentane-2,4-dione)
SMILESCCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.[Fe+3]
InChIInChI=1S/3C10H18O2.Fe/c3*1-4-5-6-7-10(8(2)11)9(3)12;/h3*10H,4-7H2,1-3H3;/q;;;+3
InChIKeyMPVLJTVJGVBCAS-UHFFFAOYSA-N
MW566.60 g/mol
LogP7.08
Rot. Bonds18

About iron(3+);tris(3-pentylpentane-2,4-dione)

iron(3+);tris(3-pentylpentane-2,4-dione) (PubChem CID 159636722) has the molecular formula C30H54FeO6+3 and a molecular weight of 566.60 g/mol. Its IUPAC name is iron(3+);tris(3-pentylpentane-2,4-dione).

Molecular Properties

Compound Nameiron(3+);tris(3-pentylpentane-2,4-dione)
PubChem CID159636722
Molecular FormulaC30H54FeO6+3
Molecular Weight566.60 g/mol
Exact Mass566.33
IUPAC Nameiron(3+);tris(3-pentylpentane-2,4-dione)
SMILESCCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.[Fe+3]
InChIInChI=1S/3C10H18O2.Fe/c3*1-4-5-6-7-10(8(2)11)9(3)12;/h3*10H,4-7H2,1-3H3;/q;;;+3
InChIKeyMPVLJTVJGVBCAS-UHFFFAOYSA-N
XLogP7.08
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.60
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 141253674
ethyl 2-acetyltridecanoate
CID 539486
aluminum tris(2-acetyltetradecanoate)
CID 22342279
aluminum tris(2-acetylhexadecanoate)
CID 22342207
2-acetyloctanethioamide
CID 141048820
methyl 2-acetyloctadecanoate
CID 88766742
acetyl 2-acetyldodecanoate
CID 18547339
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
(3R)-3-methyloctan-2-one
CID 158725350
3-pentylnonan-2-one
CID 21290467

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(3-pentylpentane-2,4-dione)?
The IUPAC name of iron(3+);tris(3-pentylpentane-2,4-dione) (CID 159636722) is iron(3+);tris(3-pentylpentane-2,4-dione).
What is the SMILES notation for iron(3+);tris(3-pentylpentane-2,4-dione)?
The canonical SMILES for iron(3+);tris(3-pentylpentane-2,4-dione) is CCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.CCCCCC(C(C)=O)C(C)=O.[Fe+3].
What is the InChIKey of iron(3+);tris(3-pentylpentane-2,4-dione)?
The InChIKey is MPVLJTVJGVBCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H18O2.Fe/c3*1-4-5-6-7-10(8(2)11)9(3)12;/h3*10H,4-7H2,1-3H3;/q;;;+3.
What are the key properties of iron(3+);tris(3-pentylpentane-2,4-dione)?
iron(3+);tris(3-pentylpentane-2,4-dione) has a molecular weight of 566.60 g/mol, XLogP of 7.08, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(3-pentylpentane-2,4-dione) is sourced from PubChem (CID 159636722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).