cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate

C16H18FeO3-6 — CID 88519754

IUPACcyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate
SMILESCCC(=O)OC(=O)C(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C11H13O3.C5H5.Fe/c1-3-10(12)14-11(13)8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,3H2,1-2H3;1-5H;/q-1;-5;
InChIKeyGQSPWPIMYJUGSN-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.39
Rot. Bonds3

About cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate

cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate (PubChem CID 88519754) has the molecular formula C16H18FeO3-6 and a molecular weight of 314.16 g/mol. Its IUPAC name is cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate.

Molecular Properties

Compound Namecyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate
PubChem CID88519754
Molecular FormulaC16H18FeO3-6
Molecular Weight314.16 g/mol
Exact Mass314.06
IUPAC Namecyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate
SMILESCCC(=O)OC(=O)C(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C11H13O3.C5H5.Fe/c1-3-10(12)14-11(13)8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,3H2,1-2H3;1-5H;/q-1;-5;
InChIKeyGQSPWPIMYJUGSN-UHFFFAOYSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate?
The IUPAC name of cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate (CID 88519754) is cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate.
What is the SMILES notation for cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate?
The canonical SMILES for cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate is CCC(=O)OC(=O)C(C)[c-]1cccc1.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate?
The InChIKey is GQSPWPIMYJUGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O3.C5H5.Fe/c1-3-10(12)14-11(13)8(2)9-6-4-5-7-9;1-2-4-5-3-1;/h4-8H,3H2,1-2H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate?
cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate has a molecular weight of 314.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;iron;propanoyl 2-cyclopenta-2,4-dien-1-ylpropanoate is sourced from PubChem (CID 88519754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).