1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)

C17H22FeO — CID 140977458

IUPAC1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)
SMILESCC(=O)[c-]1cccc1.CC(C)(C)C[c-]1cccc1.[Fe+2]
InChIInChI=1S/C10H15.C7H7O.Fe/c1-10(2,3)8-9-6-4-5-7-9;1-6(8)7-4-2-3-5-7;/h4-7H,8H2,1-3H3;2-5H,1H3;/q2*-1;+2
InChIKeyBYJHTFSPHCKJFC-UHFFFAOYSA-N
MW298.21 g/mol
LogP4.60
Rot. Bonds2

About 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)

1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+) (PubChem CID 140977458) has the molecular formula C17H22FeO and a molecular weight of 298.21 g/mol. Its IUPAC name is 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)
PubChem CID140977458
Molecular FormulaC17H22FeO
Molecular Weight298.21 g/mol
Exact Mass298.10
IUPAC Name1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)
SMILESCC(=O)[c-]1cccc1.CC(C)(C)C[c-]1cccc1.[Fe+2]
InChIInChI=1S/C10H15.C7H7O.Fe/c1-10(2,3)8-9-6-4-5-7-9;1-6(8)7-4-2-3-5-7;/h4-7H,8H2,1-3H3;2-5H,1H3;/q2*-1;+2
InChIKeyBYJHTFSPHCKJFC-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+) (CID 140977458) is 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+) is CC(=O)[c-]1cccc1.CC(C)(C)C[c-]1cccc1.[Fe+2].
What is the InChIKey of 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)?
The InChIKey is BYJHTFSPHCKJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.C7H7O.Fe/c1-10(2,3)8-9-6-4-5-7-9;1-6(8)7-4-2-3-5-7;/h4-7H,8H2,1-3H3;2-5H,1H3;/q2*-1;+2.
What are the key properties of 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)?
1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+) has a molecular weight of 298.21 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-2,4-dien-1-ylethanone;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 140977458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).