iron;2-methylprop-2-enoic acid

C4H6FeO2 — CID 87139916

IUPACiron;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.[Fe]
InChIInChI=1S/C4H6O2.Fe/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);
InChIKeyBCHBILXOKHZRSG-UHFFFAOYSA-N
MW141.93 g/mol
LogP0.64
Rot. Bonds1

About iron;2-methylprop-2-enoic acid

iron;2-methylprop-2-enoic acid (PubChem CID 87139916) has the molecular formula C4H6FeO2 and a molecular weight of 141.93 g/mol. Its IUPAC name is iron;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameiron;2-methylprop-2-enoic acid
PubChem CID87139916
Molecular FormulaC4H6FeO2
Molecular Weight141.93 g/mol
Exact Mass141.97
IUPAC Nameiron;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.[Fe]
InChIInChI=1S/C4H6O2.Fe/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);
InChIKeyBCHBILXOKHZRSG-UHFFFAOYSA-N
XLogP0.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.93
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 4093
CID 4093
CID 113239
CID 113239
CID 155926059
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CID 168263
CID 168263
CID 11600707
CID 11600707
CID 13756991
CID 13756991
CID 13981644
CID 13981644
CID 18790387
CID 18790387
CID 87064151
CID 87064151
CID 87070575
CID 87070575
CID 87136056
CID 87136056
CID 87172232
CID 87172232

Frequently Asked Questions

What is the IUPAC name of iron;2-methylprop-2-enoic acid?
The IUPAC name of iron;2-methylprop-2-enoic acid (CID 87139916) is iron;2-methylprop-2-enoic acid.
What is the SMILES notation for iron;2-methylprop-2-enoic acid?
The canonical SMILES for iron;2-methylprop-2-enoic acid is C=C(C)C(=O)O.[Fe].
What is the InChIKey of iron;2-methylprop-2-enoic acid?
The InChIKey is BCHBILXOKHZRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.Fe/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);.
What are the key properties of iron;2-methylprop-2-enoic acid?
iron;2-methylprop-2-enoic acid has a molecular weight of 141.93 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;2-methylprop-2-enoic acid is sourced from PubChem (CID 87139916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).