(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron

C20H32FeO5Si — CID 11316505

IUPAC(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron
SMILESCCCCC[C@@H](/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H32O2Si.3CO.Fe/c1-7-8-10-13-16(14-11-9-12-15-18)19-20(5,6)17(2,3)4;3*1-2;/h9,11-12,14-16H,7-8,10,13H2,1-6H3;;;;/b12-9+,14-11+;;;;/t16-;;;;/m0..../s1
InChIKeyXSNXTEVQNFXSDA-JNGORTKNSA-N
MW436.40 g/mol
LogP5.15
Rot. Bonds9

About (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron

(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron (PubChem CID 11316505) has the molecular formula C20H32FeO5Si and a molecular weight of 436.40 g/mol. Its IUPAC name is (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron.

Molecular Properties

Compound Name(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron
PubChem CID11316505
Molecular FormulaC20H32FeO5Si
Molecular Weight436.40 g/mol
Exact Mass436.14
IUPAC Name(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron
SMILESCCCCC[C@@H](/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H32O2Si.3CO.Fe/c1-7-8-10-13-16(14-11-9-12-15-18)19-20(5,6)17(2,3)4;3*1-2;/h9,11-12,14-16H,7-8,10,13H2,1-6H3;;;;/b12-9+,14-11+;;;;/t16-;;;;/m0..../s1
InChIKeyXSNXTEVQNFXSDA-JNGORTKNSA-N
XLogP5.15
TPSA86.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron?
The IUPAC name of (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron (CID 11316505) is (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron.
What is the SMILES notation for (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron?
The canonical SMILES for (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron is CCCCC[C@@H](/C=C/C=C/C=O)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron?
The InChIKey is XSNXTEVQNFXSDA-JNGORTKNSA-N. The full InChI is InChI=1S/C17H32O2Si.3CO.Fe/c1-7-8-10-13-16(14-11-9-12-15-18)19-20(5,6)17(2,3)4;3*1-2;/h9,11-12,14-16H,7-8,10,13H2,1-6H3;;;;/b12-9+,14-11+;;;;/t16-;;;;/m0..../s1.
What are the key properties of (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron?
(2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron has a molecular weight of 436.40 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,4-dienal;carbon monoxide;iron is sourced from PubChem (CID 11316505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).