(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron

C17H26FeO6Si — CID 11304413

IUPAC(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron
SMILESCO[C@@H](/C=C/C=C/C=O)CO[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H26O3Si.3CO.Fe/c1-14(2,3)18(5,6)17-12-13(16-4)10-8-7-9-11-15;3*1-2;/h7-11,13H,12H2,1-6H3;;;;/b9-7+,10-8+;;;;/t13-;;;;/m0..../s1
InChIKeyFUGLNHNYZBYMIN-GJCMHWIMSA-N
MW410.32 g/mol
LogP3.22
Rot. Bonds7

About (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron

(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron (PubChem CID 11304413) has the molecular formula C17H26FeO6Si and a molecular weight of 410.32 g/mol. Its IUPAC name is (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron.

Molecular Properties

Compound Name(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron
PubChem CID11304413
Molecular FormulaC17H26FeO6Si
Molecular Weight410.32 g/mol
Exact Mass410.08
IUPAC Name(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron
SMILESCO[C@@H](/C=C/C=C/C=O)CO[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C14H26O3Si.3CO.Fe/c1-14(2,3)18(5,6)17-12-13(16-4)10-8-7-9-11-15;3*1-2;/h7-11,13H,12H2,1-6H3;;;;/b9-7+,10-8+;;;;/t13-;;;;/m0..../s1
InChIKeyFUGLNHNYZBYMIN-GJCMHWIMSA-N
XLogP3.22
TPSA95.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-10-oxodeca-2,4,8-trienoate
CID 11186803
(2E,4E,6R)-8-[tert-butyl(dimethyl)silyl]oxy-6-methoxyocta-2,4-dienal
CID 11140643
(2E,4E,6E,8R,9R)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]undeca-2,4,6,10-tetraenal
CID 132607456
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(2E)-penta-2,4-dienoxy]pent-2-enoate
CID 10860762
(2E,4E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhepta-2,4-dienal;carbon monoxide;iron
CID 11245957
(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal
CID 11304414
(E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxypent-2-enal
CID 57409536
methyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate
CID 101202964
ethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienoate
CID 101202965
[(3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate
CID 101266458
[(2R,3E,5E)-2-[tert-butyl(dimethyl)silyl]oxyhepta-3,5-dienyl] prop-2-enoate
CID 101368135
(2E,4S,5R,6S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methoxyocta-2,7-dienal
CID 101856800

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron?
The IUPAC name of (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron (CID 11304413) is (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron.
What is the SMILES notation for (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron?
The canonical SMILES for (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron is CO[C@@H](/C=C/C=C/C=O)CO[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron?
The InChIKey is FUGLNHNYZBYMIN-GJCMHWIMSA-N. The full InChI is InChI=1S/C14H26O3Si.3CO.Fe/c1-14(2,3)18(5,6)17-12-13(16-4)10-8-7-9-11-15;3*1-2;/h7-11,13H,12H2,1-6H3;;;;/b9-7+,10-8+;;;;/t13-;;;;/m0..../s1.
What are the key properties of (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron?
(2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron has a molecular weight of 410.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methoxyhepta-2,4-dienal;carbon monoxide;iron is sourced from PubChem (CID 11304413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).