carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one

C18H20FeO5 — CID 11143214

IUPACcarbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one
SMILESO=C1CC/C=C/CCC/C=C/C=C/C=C\CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H20O2.3CO.Fe/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;3*1-2;/h2,4,6-10,12H,1,3,5,11,13-14H2;;;;/b4-2+,8-6+,9-7+,12-10-;;;;
InChIKeyCBDYXQCRBJBLKM-ZRDSCSHHSA-N
MW372.20 g/mol
LogP3.60
Rot. Bonds

About carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one

carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one (PubChem CID 11143214) has the molecular formula C18H20FeO5 and a molecular weight of 372.20 g/mol. Its IUPAC name is carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one.

Molecular Properties

Compound Namecarbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one
PubChem CID11143214
Molecular FormulaC18H20FeO5
Molecular Weight372.20 g/mol
Exact Mass372.07
IUPAC Namecarbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one
SMILESO=C1CC/C=C/CCC/C=C/C=C/C=C\CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C15H20O2.3CO.Fe/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;3*1-2;/h2,4,6-10,12H,1,3,5,11,13-14H2;;;;/b4-2+,8-6+,9-7+,12-10-;;;;
InChIKeyCBDYXQCRBJBLKM-ZRDSCSHHSA-N
XLogP3.60
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one?
The IUPAC name of carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one (CID 11143214) is carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one.
What is the SMILES notation for carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one?
The canonical SMILES for carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one is O=C1CC/C=C/CCC/C=C/C=C/C=C\CO1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one?
The InChIKey is CBDYXQCRBJBLKM-ZRDSCSHHSA-N. The full InChI is InChI=1S/C15H20O2.3CO.Fe/c16-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-15;3*1-2;/h2,4,6-10,12H,1,3,5,11,13-14H2;;;;/b4-2+,8-6+,9-7+,12-10-;;;;.
What are the key properties of carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one?
carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one has a molecular weight of 372.20 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;(5E,10E,12E,14Z)-1-oxacyclohexadeca-5,10,12,14-tetraen-2-one is sourced from PubChem (CID 11143214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).