iron(2+);bis(pentane-2,4-diol)

C10H24FeO4+2 — CID 161218003

IUPACiron(2+);bis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[Fe+2]
InChIInChI=1S/2C5H12O2.Fe/c2*1-4(6)3-5(2)7;/h2*4-7H,3H2,1-2H3;/q;;+2
InChIKeyUXCZYNQDAIYIMT-UHFFFAOYSA-N
MW264.14 g/mol
LogP0.27
Rot. Bonds4

About iron(2+);bis(pentane-2,4-diol)

iron(2+);bis(pentane-2,4-diol) (PubChem CID 161218003) has the molecular formula C10H24FeO4+2 and a molecular weight of 264.14 g/mol. Its IUPAC name is iron(2+);bis(pentane-2,4-diol).

Molecular Properties

Compound Nameiron(2+);bis(pentane-2,4-diol)
PubChem CID161218003
Molecular FormulaC10H24FeO4+2
Molecular Weight264.14 g/mol
Exact Mass264.10
IUPAC Nameiron(2+);bis(pentane-2,4-diol)
SMILESCC(O)CC(C)O.CC(O)CC(C)O.[Fe+2]
InChIInChI=1S/2C5H12O2.Fe/c2*1-4(6)3-5(2)7;/h2*4-7H,3H2,1-2H3;/q;;+2
InChIKeyUXCZYNQDAIYIMT-UHFFFAOYSA-N
XLogP0.27
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(pentane-2,4-diol);ruthenium
CID 5231187
copper bis(pentane-2,4-diol)
CID 135036707
europium;tetrakis(pentane-2,4-diol)
CID 59946569
palladium;bis(pentane-2,4-diol)
CID 58773675
carbanide;bis(pentane-2,4-diol);titanium(2+)
CID 58114426
CID 6395570
CID 6395570
lanthanum;tris(pentane-2,4-diol);dihydrate
CID 5245936
oxotitanium;bis(pentane-2,4-diol)
CID 166004724
1-(1-hydroxyethylphosphanyl)ethanol;methane;pentane-2,4-diol
CID 159129228
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
methane;(2R)-4-methylpentan-2-ol
CID 159585988

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(pentane-2,4-diol)?
The IUPAC name of iron(2+);bis(pentane-2,4-diol) (CID 161218003) is iron(2+);bis(pentane-2,4-diol).
What is the SMILES notation for iron(2+);bis(pentane-2,4-diol)?
The canonical SMILES for iron(2+);bis(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.[Fe+2].
What is the InChIKey of iron(2+);bis(pentane-2,4-diol)?
The InChIKey is UXCZYNQDAIYIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O2.Fe/c2*1-4(6)3-5(2)7;/h2*4-7H,3H2,1-2H3;/q;;+2.
What are the key properties of iron(2+);bis(pentane-2,4-diol)?
iron(2+);bis(pentane-2,4-diol) has a molecular weight of 264.14 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(pentane-2,4-diol) is sourced from PubChem (CID 161218003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).