carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron

C13H16FeO6 — CID 11809485

IUPACcarbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@@H](O)CCO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H16O3.3CO.Fe/c1-2-3-4-5-9(12)8-10(13)6-7-11;3*1-2;/h2-5,10-11,13H,6-8H2,1H3;;;;/b3-2+,5-4+;;;;/t10-;;;;/m0..../s1
InChIKeyQAVLDQKYAMUJGK-DIFLVFBISA-N
MW324.11 g/mol
LogP0.71
Rot. Bonds6

About carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron

carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron (PubChem CID 11809485) has the molecular formula C13H16FeO6 and a molecular weight of 324.11 g/mol. Its IUPAC name is carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron.

Molecular Properties

Compound Namecarbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron
PubChem CID11809485
Molecular FormulaC13H16FeO6
Molecular Weight324.11 g/mol
Exact Mass324.03
IUPAC Namecarbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron
SMILESC/C=C/C=C/C(=O)C[C@@H](O)CCO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C10H16O3.3CO.Fe/c1-2-3-4-5-9(12)8-10(13)6-7-11;3*1-2;/h2-5,10-11,13H,6-8H2,1H3;;;;/b3-2+,5-4+;;;;/t10-;;;;/m0..../s1
InChIKeyQAVLDQKYAMUJGK-DIFLVFBISA-N
XLogP0.71
TPSA117.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.11
LogP ≤ 50.71
H-Bond Donors ≤ 52
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron?
The IUPAC name of carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron (CID 11809485) is carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron.
What is the SMILES notation for carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron?
The canonical SMILES for carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron is C/C=C/C=C/C(=O)C[C@@H](O)CCO.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron?
The InChIKey is QAVLDQKYAMUJGK-DIFLVFBISA-N. The full InChI is InChI=1S/C10H16O3.3CO.Fe/c1-2-3-4-5-9(12)8-10(13)6-7-11;3*1-2;/h2-5,10-11,13H,6-8H2,1H3;;;;/b3-2+,5-4+;;;;/t10-;;;;/m0..../s1.
What are the key properties of carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron?
carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron has a molecular weight of 324.11 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;(3S,6E,8E)-1,3-dihydroxydeca-6,8-dien-5-one;iron is sourced from PubChem (CID 11809485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).