trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate

C24H36O7Si — CID 134887459

IUPACtrimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate
SMILESC=CCC(CC#CC(CCC#CC(=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/h10,19H,1,11,14,17-18H2,2-9H3
InChIKeyXDESPMPPSGHYCJ-UHFFFAOYSA-N
MW464.63 g/mol
LogP3.64
Rot. Bonds9

About trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate

trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate (PubChem CID 134887459) has the molecular formula C24H36O7Si and a molecular weight of 464.63 g/mol. Its IUPAC name is trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate
PubChem CID134887459
Molecular FormulaC24H36O7Si
Molecular Weight464.63 g/mol
Exact Mass464.22
IUPAC Nametrimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate
SMILESC=CCC(CC#CC(CCC#CC(=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/h10,19H,1,11,14,17-18H2,2-9H3
InChIKeyXDESPMPPSGHYCJ-UHFFFAOYSA-N
XLogP3.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 53.64
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_5', 'substructure': 'N/A'}

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Related Compounds

Tetraethyl 12-trimethylsilyldodec-1-en-6,11-diyne-3,3,8,8-tetracarboxylate
CID 12128831
Diethyl 2-prop-2-enyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 13866733
dimethyl 2-[(E)-but-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 14911451
Dimethyl 2-deca-2,3-dienyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 101219653
dimethyl 2-(4-methylpenta-2,3-dienyl)-2-[(E)-3-trimethylsilylprop-2-enyl]propanedioate
CID 101256703
Dimethyl 2-(4-acetyloxyhept-2-ynyl)-2-prop-2-enylpropanedioate
CID 102042465
Dimethyl 2-(4-acetyloxy-5-methylhex-2-ynyl)-2-prop-2-enylpropanedioate
CID 102042466
Dimethyl 2-[1-[tert-butyl(dimethyl)silyl]oxy-4-trimethylsilylbut-3-yn-2-yl]-2-prop-2-enylpropanedioate
CID 102313793
Dimethyl 2-prop-2-enyl-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 102377345
dimethyl 2-but-2-ynyl-2-[(E)-3-triethylsilylprop-2-enyl]propanedioate
CID 102455543
diethyl 2-prop-2-ynyl-2-[(E)-3-trimethylsilylprop-2-enyl]propanedioate
CID 134887095
dimethyl 2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 135047977

Frequently Asked Questions

What is the IUPAC name of trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate?
The IUPAC name of trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate (CID 134887459) is trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate.
What is the SMILES notation for trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate?
The canonical SMILES for trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate is C=CCC(CC#CC(CCC#CC(=O)OC)O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate?
The InChIKey is XDESPMPPSGHYCJ-UHFFFAOYSA-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/h10,19H,1,11,14,17-18H2,2-9H3.
What are the key properties of trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate?
trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate has a molecular weight of 464.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 5-[tert-butyl(dimethyl)silyl]oxydodec-11-en-1,6-diyne-1,9,9-tricarboxylate is sourced from PubChem (CID 134887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).