iron;2-methylpropane;3-oxobutanoic acid

C8H15FeO3- — CID 161333798

IUPACiron;2-methylpropane;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.C[C-](C)C.[Fe]
InChIInChI=1S/C4H6O3.C4H9.Fe/c1-3(5)2-4(6)7;1-4(2)3;/h2H2,1H3,(H,6,7);1-3H3;/q;-1;
InChIKeyAWOKYIIWPOTGOF-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.67
Rot. Bonds2

About iron;2-methylpropane;3-oxobutanoic acid

iron;2-methylpropane;3-oxobutanoic acid (PubChem CID 161333798) has the molecular formula C8H15FeO3- and a molecular weight of 215.05 g/mol. Its IUPAC name is iron;2-methylpropane;3-oxobutanoic acid.

Molecular Properties

Compound Nameiron;2-methylpropane;3-oxobutanoic acid
PubChem CID161333798
Molecular FormulaC8H15FeO3-
Molecular Weight215.05 g/mol
Exact Mass215.04
IUPAC Nameiron;2-methylpropane;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.C[C-](C)C.[Fe]
InChIInChI=1S/C4H6O3.C4H9.Fe/c1-3(5)2-4(6)7;1-4(2)3;/h2H2,1H3,(H,6,7);1-3H3;/q;-1;
InChIKeyAWOKYIIWPOTGOF-UHFFFAOYSA-N
XLogP1.67
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-oxobutanoic acid
CID 96
nickel;3-oxobutanoic acid
CID 54611990
ethene;3-oxobutanoic acid
CID 160700842
3-oxobutanoic acid;sulfurous acid
CID 88749298
3-oxobutanoic acid;propane;zirconium
CID 175002834
dihydroxy(dioxo)chromium;3-oxobutanoic acid
CID 87498102
calcium;3-oxobutanoic acid;carbonate
CID 175960465
chloroethane;3-oxobutanoic acid
CID 174461948
ethenol;3-oxobutanoic acid
CID 87303365
alumane;bis(3-oxobutanoic acid);propan-2-ol
CID 175404831
2,2-bis(hydroxymethyl)propane-1,3-diol;tris(3-oxobutanoic acid)
CID 160605037
bis(butan-2-ol);3-oxobutanoic acid
CID 87251027

Frequently Asked Questions

What is the IUPAC name of iron;2-methylpropane;3-oxobutanoic acid?
The IUPAC name of iron;2-methylpropane;3-oxobutanoic acid (CID 161333798) is iron;2-methylpropane;3-oxobutanoic acid.
What is the SMILES notation for iron;2-methylpropane;3-oxobutanoic acid?
The canonical SMILES for iron;2-methylpropane;3-oxobutanoic acid is CC(=O)CC(=O)O.C[C-](C)C.[Fe].
What is the InChIKey of iron;2-methylpropane;3-oxobutanoic acid?
The InChIKey is AWOKYIIWPOTGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H9.Fe/c1-3(5)2-4(6)7;1-4(2)3;/h2H2,1H3,(H,6,7);1-3H3;/q;-1;.
What are the key properties of iron;2-methylpropane;3-oxobutanoic acid?
iron;2-methylpropane;3-oxobutanoic acid has a molecular weight of 215.05 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-methylpropane;3-oxobutanoic acid is sourced from PubChem (CID 161333798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).