cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)

C15H16FeO2 — CID 50909408

IUPACcyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
SMILESCCO/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H12O2.C5H5.Fe/c1-2-12-10(11)8-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-8,11H,2H2,1H3;1-5H;/q;-1;+2/p-1/b10-8+;;
InChIKeyOBMDYEJPZYMVAU-PIHABLKOSA-M
MW284.14 g/mol
LogP2.68
Rot. Bonds3

About cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)

cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+) (PubChem CID 50909408) has the molecular formula C15H16FeO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
PubChem CID50909408
Molecular FormulaC15H16FeO2
Molecular Weight284.14 g/mol
Exact Mass284.05
IUPAC Namecyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)
SMILESCCO/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C10H12O2.C5H5.Fe/c1-2-12-10(11)8-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-8,11H,2H2,1H3;1-5H;/q;-1;+2/p-1/b10-8+;;
InChIKeyOBMDYEJPZYMVAU-PIHABLKOSA-M
XLogP2.68
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-phenylprop-1-en-1-olate;iron(2+)
CID 57351793
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(2-hydroxy-4-methylphenyl)prop-1-en-1-olate;iron(2+)
CID 75579740
cyclopenta-1,3-diene;3-cyclopenta-2,4-dien-1-ylidene-1-(4-fluoro-2-hydroxyphenyl)prop-1-en-1-olate;iron(2+)
CID 157292063
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediolate;iron(2+)
CID 175693136
cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-ylidene-1-hydroxyprop-1-enyl)-4,6-difluorophenolate;iron(2+)
CID 78124780
cyclopenta-1,3-diene;cyclopentane;ethyl prop-2-enoate;iron
CID 88780603
sodium cyclopenta-2,4-dien-1-ylidene(ethoxy)methanolate
CID 23697899
1-cyclopenta-2,4-dien-1-ylideneethanolate;cyclopenta-2,4-dien-1-ylidene(ethoxy)methanolate;iron(2+)
CID 159636847
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(hydrazinyl)methanolate;iron
CID 171395327
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene-(2-sulfanylethylamino)methanolate;iron(2+)
CID 131724610
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(1-prop-2-enoyloxyethoxy)methanolate;iron(2+)
CID 175703716
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediol;oxoiron(1+)
CID 169092793

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+) (CID 50909408) is cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+) is CCO/C([O-])=C/C=C1C=CC=C1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)?
The InChIKey is OBMDYEJPZYMVAU-PIHABLKOSA-M. The full InChI is InChI=1S/C10H12O2.C5H5.Fe/c1-2-12-10(11)8-7-9-5-3-4-6-9;1-2-4-5-3-1;/h3-8,11H,2H2,1H3;1-5H;/q;-1;+2/p-1/b10-8+;;.
What are the key properties of cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+)?
cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+) has a molecular weight of 284.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;(E)-3-cyclopenta-2,4-dien-1-ylidene-1-ethoxyprop-1-en-1-olate;iron(2+) is sourced from PubChem (CID 50909408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).