buta-1,3-diene;iron

C4H6Fe — CID 162166564

IUPACbuta-1,3-diene;iron
SMILESC=CC=C.[Fe]
InChIInChI=1S/C4H6.Fe/c1-3-4-2;/h3-4H,1-2H2;
InChIKeyZNFCVBVACPUQLW-UHFFFAOYSA-N
MW109.94 g/mol
LogP1.36
Rot. Bonds1

About buta-1,3-diene;iron

buta-1,3-diene;iron (PubChem CID 162166564) has the molecular formula C4H6Fe and a molecular weight of 109.94 g/mol. Its IUPAC name is buta-1,3-diene;iron.

Molecular Properties

Compound Namebuta-1,3-diene;iron
PubChem CID162166564
Molecular FormulaC4H6Fe
Molecular Weight109.94 g/mol
Exact Mass109.98
IUPAC Namebuta-1,3-diene;iron
SMILESC=CC=C.[Fe]
InChIInChI=1S/C4H6.Fe/c1-3-4-2;/h3-4H,1-2H2;
InChIKeyZNFCVBVACPUQLW-UHFFFAOYSA-N
XLogP1.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.94
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze buta-1,3-diene;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

buta-1,3-diene
CID 7845
buta-1,3-diene;niobium
CID 159648114
buta-1,3-diene;sulfanide
CID 19865721
magnesium buta-1,3-diene
CID 12825333
buta-1,3-diene;hydrochloride
CID 22994657
CID 158304462
CID 158304462
buta-1,3-diene;zirconium
CID 173105589
magnesium;buta-1,3-diene;hydride
CID 173132435
buta-1,3-diene;methane;uranium
CID 159390799
buta-1,3-diene;hydrazine
CID 159339609
buta-1,3-diene;molecular oxygen
CID 141321384
potassium;buta-1,3-diene;hydride
CID 173344451

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;iron?
The IUPAC name of buta-1,3-diene;iron (CID 162166564) is buta-1,3-diene;iron.
What is the SMILES notation for buta-1,3-diene;iron?
The canonical SMILES for buta-1,3-diene;iron is C=CC=C.[Fe].
What is the InChIKey of buta-1,3-diene;iron?
The InChIKey is ZNFCVBVACPUQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6.Fe/c1-3-4-2;/h3-4H,1-2H2;.
What are the key properties of buta-1,3-diene;iron?
buta-1,3-diene;iron has a molecular weight of 109.94 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;iron is sourced from PubChem (CID 162166564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).