cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)

C19H22FeO — CID 157384980

IUPACcyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
SMILESCC1=CCC(C([O-])=C2C=CC=C2)C1(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H18O.C5H5.Fe/c1-10-8-9-12(14(10,2)3)13(15)11-6-4-5-7-11;1-2-4-5-3-1;/h4-8,12,15H,9H2,1-3H3;1-5H;/q;-1;+2/p-1
InChIKeyAJKASXPIUGUVQD-UHFFFAOYSA-M
MW322.23 g/mol
LogP4.12
Rot. Bonds1

About cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+) (PubChem CID 157384980) has the molecular formula C19H22FeO and a molecular weight of 322.23 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
PubChem CID157384980
Molecular FormulaC19H22FeO
Molecular Weight322.23 g/mol
Exact Mass322.10
IUPAC Namecyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)
SMILESCC1=CCC(C([O-])=C2C=CC=C2)C1(C)C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C14H18O.C5H5.Fe/c1-10-8-9-12(14(10,2)3)13(15)11-6-4-5-7-11;1-2-4-5-3-1;/h4-8,12,15H,9H2,1-3H3;1-5H;/q;-1;+2/p-1
InChIKeyAJKASXPIUGUVQD-UHFFFAOYSA-M
XLogP4.12
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+) (CID 157384980) is cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+) is CC1=CCC(C([O-])=C2C=CC=C2)C1(C)C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)?
The InChIKey is AJKASXPIUGUVQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O.C5H5.Fe/c1-10-8-9-12(14(10,2)3)13(15)11-6-4-5-7-11;1-2-4-5-3-1;/h4-8,12,15H,9H2,1-3H3;1-5H;/q;-1;+2/p-1.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+)?
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+) has a molecular weight of 322.23 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2,2,3-trimethylcyclopent-3-en-1-yl)methanolate;iron(2+) is sourced from PubChem (CID 157384980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).