cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)

C22H26FeO2 — CID 139212020

IUPACcyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)
SMILESCCC(=O)OCc1ccc[cH-]1.CCc1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H11O2.C8H10.C5H5.Fe/c1-2-9(10)11-7-8-5-3-4-6-8;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;3-7H,2H2,1H3;1-5H;/q-1;;-1;+2
InChIKeyLNPWFEOJHCIJDA-UHFFFAOYSA-N
MW378.29 g/mol
LogP5.51
Rot. Bonds4

About cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)

cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+) (PubChem CID 139212020) has the molecular formula C22H26FeO2 and a molecular weight of 378.29 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)
PubChem CID139212020
Molecular FormulaC22H26FeO2
Molecular Weight378.29 g/mol
Exact Mass378.13
IUPAC Namecyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)
SMILESCCC(=O)OCc1ccc[cH-]1.CCc1ccccc1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C9H11O2.C8H10.C5H5.Fe/c1-2-9(10)11-7-8-5-3-4-6-8;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;3-7H,2H2,1H3;1-5H;/q-1;;-1;+2
InChIKeyLNPWFEOJHCIJDA-UHFFFAOYSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.29
LogP ≤ 55.51
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'}

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Related Compounds

benzyl propanoate;hydrochloride
CID 140986165
benzyl propanoate;methyl benzoate
CID 70307580
(3-phenylphenyl)methyl propanoate
CID 67574989
benzyl propanoate;butyl propanoate
CID 19966788
(3-formylphenyl)methyl propanoate
CID 121217637
benzyl 4-propanoyloxybutanoate
CID 163613543
butane-2,3-dione;ethylbenzene
CID 174875574
3-(2-phenylethylamino)propyl propanoate
CID 82532105
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
2-(benzylamino)ethyl propanoate
CID 10988499
methyl 2-(propanoyloxymethyl)benzoate
CID 20717774
zinc;ethylbenzene;dicarbamothioate
CID 173396694

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+) (CID 139212020) is cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+) is CCC(=O)OCc1ccc[cH-]1.CCc1ccccc1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)?
The InChIKey is LNPWFEOJHCIJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O2.C8H10.C5H5.Fe/c1-2-9(10)11-7-8-5-3-4-6-8;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h3-6H,2,7H2,1H3;3-7H,2H2,1H3;1-5H;/q-1;;-1;+2.
What are the key properties of cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+)?
cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+) has a molecular weight of 378.29 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-ylmethyl propanoate;ethylbenzene;iron(2+) is sourced from PubChem (CID 139212020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).