carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron

C12H12FeO6 — CID 85378483

IUPACcarbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron
SMILESCC=CC=CC(=O)C(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H12O3.3CO.Fe/c1-3-5-6-7-8(10)9(11)12-4-2;3*1-2;/h3,5-7H,4H2,1-2H3;;;;
InChIKeyLGXPTSLEVOPFOT-UHFFFAOYSA-N
MW308.07 g/mol
LogP1.14
Rot. Bonds4

About carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron

carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron (PubChem CID 85378483) has the molecular formula C12H12FeO6 and a molecular weight of 308.07 g/mol. Its IUPAC name is carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron.

Molecular Properties

Compound Namecarbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron
PubChem CID85378483
Molecular FormulaC12H12FeO6
Molecular Weight308.07 g/mol
Exact Mass308.00
IUPAC Namecarbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron
SMILESCC=CC=CC(=O)C(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C9H12O3.3CO.Fe/c1-3-5-6-7-8(10)9(11)12-4-2;3*1-2;/h3,5-7H,4H2,1-2H3;;;;
InChIKeyLGXPTSLEVOPFOT-UHFFFAOYSA-N
XLogP1.14
TPSA103.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron?
The IUPAC name of carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron (CID 85378483) is carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron.
What is the SMILES notation for carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron?
The canonical SMILES for carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron is CC=CC=CC(=O)C(=O)OCC.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron?
The InChIKey is LGXPTSLEVOPFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.3CO.Fe/c1-3-5-6-7-8(10)9(11)12-4-2;3*1-2;/h3,5-7H,4H2,1-2H3;;;;.
What are the key properties of carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron?
carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron has a molecular weight of 308.07 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;ethyl 2-oxohepta-3,5-dienoate;iron is sourced from PubChem (CID 85378483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).