2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron

C18H26Fe-6 — CID 173240595

IUPAC2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron
SMILESCC[c-]1[cH-][cH-][c-](CC)[cH-]1.CCc1cc[c-](CC)c1.[Fe]
InChIInChI=1S/2C9H13.Fe/c2*1-3-8-5-6-9(4-2)7-8;/h2*5-7H,3-4H2,1-2H3;/q-5;-1;
InChIKeyKQKWMSYNCMZYKI-UHFFFAOYSA-N
MW298.25 g/mol
LogP5.06
Rot. Bonds4

About 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron

2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron (PubChem CID 173240595) has the molecular formula C18H26Fe-6 and a molecular weight of 298.25 g/mol. Its IUPAC name is 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron.

Molecular Properties

Compound Name2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron
PubChem CID173240595
Molecular FormulaC18H26Fe-6
Molecular Weight298.25 g/mol
Exact Mass298.14
IUPAC Name2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron
SMILESCC[c-]1[cH-][cH-][c-](CC)[cH-]1.CCc1cc[c-](CC)c1.[Fe]
InChIInChI=1S/2C9H13.Fe/c2*1-3-8-5-6-9(4-2)7-8;/h2*5-7H,3-4H2,1-2H3;/q-5;-1;
InChIKeyKQKWMSYNCMZYKI-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.25
LogP ≤ 55.06
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 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron?
The IUPAC name of 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron (CID 173240595) is 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron.
What is the SMILES notation for 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron?
The canonical SMILES for 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron is CC[c-]1[cH-][cH-][c-](CC)[cH-]1.CCc1cc[c-](CC)c1.[Fe].
What is the InChIKey of 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron?
The InChIKey is KQKWMSYNCMZYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.Fe/c2*1-3-8-5-6-9(4-2)7-8;/h2*5-7H,3-4H2,1-2H3;/q-5;-1;.
What are the key properties of 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron?
2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron has a molecular weight of 298.25 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethylcyclopenta-1,3-diene;1,3-diethylcyclopentane;iron is sourced from PubChem (CID 173240595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).