carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate

C26H42FeO8Si — CID 10918792

IUPACcarbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
SMILESCCOC(C)OCC/C=C\CCC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H42O5Si.3CO.Fe/c1-9-26-20(2)27-19-15-11-10-12-16-21(17-13-14-18-22(24)25-6)28-29(7,8)23(3,4)5;3*1-2;/h10-11,13-14,17-18,20-21H,9,12,15-16,19H2,1-8H3;;;;/b11-10-,17-13+,18-14+;;;;
InChIKeySHMBOVBHYFTEEF-XIBXMWAOSA-N
MW566.55 g/mol
LogP5.67
Rot. Bonds14

About carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate

carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate (PubChem CID 10918792) has the molecular formula C26H42FeO8Si and a molecular weight of 566.55 g/mol. Its IUPAC name is carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate.

Molecular Properties

Compound Namecarbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
PubChem CID10918792
Molecular FormulaC26H42FeO8Si
Molecular Weight566.55 g/mol
Exact Mass566.20
IUPAC Namecarbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate
SMILESCCOC(C)OCC/C=C\CCC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C23H42O5Si.3CO.Fe/c1-9-26-20(2)27-19-15-11-10-12-16-21(17-13-14-18-22(24)25-6)28-29(7,8)23(3,4)5;3*1-2;/h10-11,13-14,17-18,20-21H,9,12,15-16,19H2,1-8H3;;;;/b11-10-,17-13+,18-14+;;;;
InChIKeySHMBOVBHYFTEEF-XIBXMWAOSA-N
XLogP5.67
TPSA113.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (E,4S,11R)-4-[tert-butyl(dimethyl)silyl]oxy-11-hydroxydodec-2-enoate
CID 102461121
ethyl (2E,4E,6R,7S,10E,12E)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,4,10,12-tetraenoate
CID 10548569
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxyundeca-2,4,8-trien-10-ynoate
CID 24800988
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
carbon monoxide;iron;methyl (2E,4E,6S,9R)-6,9-dihydroxydeca-2,4-dienoate
CID 10959149
methyl (2Z,4E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-11-trimethylsilylundeca-2,4,8-trien-10-ynoate
CID 11983945
methyl (2Z,4E,6R,7S,9S,10Z,12S,13R,14S,19R,20R,21S,22S,23Z)-7,9,13,19-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-21-hydroxy-6,12,14,20,22-pentamethylhexacosa-2,4,10,23,25-pentaenoate
CID 87737248
methyl (E,4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]pent-2-enoate
CID 102382081
ethyl (2E,4E,6E,8E,10E,12E,14S,15R,16S,17S)-15-[tert-butyl(dimethyl)silyl]oxy-17-hydroxy-14,16-dimethyloctadeca-2,4,6,8,10,12-hexaenoate
CID 14081627
methyl (2Z,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxynona-2,4-dien-8-ynoate
CID 138968407
methyl (2E,5R,6S,7S,8E)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methyldeca-2,8-dienoate
CID 11259620
methyl (2E,4E,6E,8E,10E)-13-hydroxy-12-methyltetradeca-2,4,6,8,10-pentaenoate
CID 5458230

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate?
The IUPAC name of carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate (CID 10918792) is carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate.
What is the SMILES notation for carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate?
The canonical SMILES for carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate is CCOC(C)OCC/C=C\CCC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate?
The InChIKey is SHMBOVBHYFTEEF-XIBXMWAOSA-N. The full InChI is InChI=1S/C23H42O5Si.3CO.Fe/c1-9-26-20(2)27-19-15-11-10-12-16-21(17-13-14-18-22(24)25-6)28-29(7,8)23(3,4)5;3*1-2;/h10-11,13-14,17-18,20-21H,9,12,15-16,19H2,1-8H3;;;;/b11-10-,17-13+,18-14+;;;;.
What are the key properties of carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate?
carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate has a molecular weight of 566.55 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;iron;methyl (2E,4E,9Z)-6-[tert-butyl(dimethyl)silyl]oxy-12-(1-ethoxyethoxy)dodeca-2,4,9-trienoate is sourced from PubChem (CID 10918792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).