1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)

C18H22Fe — CID 169087262

IUPAC1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
SMILESCCC=Cc1ccc[c-]1C=CCC.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H17.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h5-11H,3-4H2,1-2H3;1-5H;/q2*-1;+2
InChIKeyCUAPGCDPSWJPAU-UHFFFAOYSA-N
MW294.22 g/mol
LogP5.65
Rot. Bonds4

About 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)

1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) (PubChem CID 169087262) has the molecular formula C18H22Fe and a molecular weight of 294.22 g/mol. Its IUPAC name is 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
PubChem CID169087262
Molecular FormulaC18H22Fe
Molecular Weight294.22 g/mol
Exact Mass294.11
IUPAC Name1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)
SMILESCCC=Cc1ccc[c-]1C=CCC.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C13H17.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h5-11H,3-4H2,1-2H3;1-5H;/q2*-1;+2
InChIKeyCUAPGCDPSWJPAU-UHFFFAOYSA-N
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.22
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) (CID 169087262) is 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) is CCC=Cc1ccc[c-]1C=CCC.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is CUAPGCDPSWJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17.C5H5.Fe/c1-3-5-8-12-10-7-11-13(12)9-6-4-2;1-2-4-5-3-1;/h5-11H,3-4H2,1-2H3;1-5H;/q2*-1;+2.
What are the key properties of 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+)?
1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 294.22 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(but-1-enyl)cyclopenta-1,3-diene;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 169087262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).