trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate

C24H36O7Si — CID 134982423

IUPACtrimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate
SMILESC=CCC(CC#CC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H36O7Si/c1-10-17-24(21(26)29-6,22(27)30-7)18-13-15-19(14-11-12-16-20(25)28-5)31-32(8,9)23(2,3)4/h10-12,14,16,19H,1,17-18H2,2-9H3/b14-11+,16-12+
InChIKeyJRGYNCLTMBWIJY-MHMBTURYSA-N
MW464.63 g/mol
LogP3.96
Rot. Bonds10

About trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate

trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate (PubChem CID 134982423) has the molecular formula C24H36O7Si and a molecular weight of 464.63 g/mol. Its IUPAC name is trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate
PubChem CID134982423
Molecular FormulaC24H36O7Si
Molecular Weight464.63 g/mol
Exact Mass464.22
IUPAC Nametrimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate
SMILESC=CCC(CC#CC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H36O7Si/c1-10-17-24(21(26)29-6,22(27)30-7)18-13-15-19(14-11-12-16-20(25)28-5)31-32(8,9)23(2,3)4/h10-12,14,16,19H,1,17-18H2,2-9H3/b14-11+,16-12+
InChIKeyJRGYNCLTMBWIJY-MHMBTURYSA-N
XLogP3.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,6R)-6-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-5,5-dimethylnon-2-en-7-ynoate
CID 134887316
dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 135047977
diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 135079520
methyl (2E,5R,6S,7E,9E)-11-[tert-butyl(dimethyl)silyl]oxy-5,9-dimethyl-4-oxo-6-tri(propan-2-yl)silyloxyundeca-2,7,9-trienoate
CID 11261209
diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
CID 11751263
diethyl 2-[(Z)-4-acetyloxybut-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 16059521
dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-but-2-ynylpropanedioate
CID 102214133

Frequently Asked Questions

What is the IUPAC name of trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate?
The IUPAC name of trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate (CID 134982423) is trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate.
What is the SMILES notation for trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate?
The canonical SMILES for trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate is C=CCC(CC#CC(/C=C/C=C/C(=O)OC)O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate?
The InChIKey is JRGYNCLTMBWIJY-MHMBTURYSA-N. The full InChI is InChI=1S/C24H36O7Si/c1-10-17-24(21(26)29-6,22(27)30-7)18-13-15-19(14-11-12-16-20(25)28-5)31-32(8,9)23(2,3)4/h10-12,14,16,19H,1,17-18H2,2-9H3/b14-11+,16-12+.
What are the key properties of trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate?
trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1E,3E)-5-[tert-butyl(dimethyl)silyl]oxydodeca-1,3,11-trien-6-yne-1,9,9-tricarboxylate is sourced from PubChem (CID 134982423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).