cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron

C15H18FeO2-6 — CID 88780603

IUPACcyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron
SMILESC=CC(=O)OCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1
InChIInChI=1S/C5H8O2.2C5H5.Fe/c1-3-5(6)7-4-2;2*1-2-4-5-3-1;/h3H,1,4H2,2H3;2*1-5H;/q;-5;-1;
InChIKeyZIUROMIKEIUCAA-UHFFFAOYSA-N
MW286.15 g/mol
LogP3.54
Rot. Bonds2

About cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron

cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron (PubChem CID 88780603) has the molecular formula C15H18FeO2-6 and a molecular weight of 286.15 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron
PubChem CID88780603
Molecular FormulaC15H18FeO2-6
Molecular Weight286.15 g/mol
Exact Mass286.07
IUPAC Namecyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron
SMILESC=CC(=O)OCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1
InChIInChI=1S/C5H8O2.2C5H5.Fe/c1-3-5(6)7-4-2;2*1-2-4-5-3-1;/h3H,1,4H2,2H3;2*1-5H;/q;-5;-1;
InChIKeyZIUROMIKEIUCAA-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl prop-2-enoate;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron?
The IUPAC name of cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron (CID 88780603) is cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron is C=CC(=O)OCC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron?
The InChIKey is ZIUROMIKEIUCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.2C5H5.Fe/c1-3-5(6)7-4-2;2*1-2-4-5-3-1;/h3H,1,4H2,2H3;2*1-5H;/q;-5;-1;.
What are the key properties of cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron?
cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron has a molecular weight of 286.15 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron is sourced from PubChem (CID 88780603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).