[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate

C23H40O4Si — CID 24854678

IUPAC[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate
SMILESC#CC(C)(CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OC(=O)OC
InChIInChI=1S/C23H40O4Si/c1-11-23(7,27-21(24)25-8)17-13-16-19(2)14-12-15-20(3)18-26-28(9,10)22(4,5)6/h1,15-16H,12-14,17-18H2,2-10H3/b19-16+,20-15+
InChIKeyAIFNGFSIPZNBRW-RHBFVARBSA-N
MW408.66 g/mol
LogP6.64
Rot. Bonds10

About [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate

[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate (PubChem CID 24854678) has the molecular formula C23H40O4Si and a molecular weight of 408.66 g/mol. Its IUPAC name is [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate
PubChem CID24854678
Molecular FormulaC23H40O4Si
Molecular Weight408.66 g/mol
Exact Mass408.27
IUPAC Name[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate
SMILESC#CC(C)(CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OC(=O)OC
InChIInChI=1S/C23H40O4Si/c1-11-23(7,27-21(24)25-8)17-13-16-19(2)14-12-15-20(3)18-26-28(9,10)22(4,5)6/h1,15-16H,12-14,17-18H2,2-10H3/b19-16+,20-15+
InChIKeyAIFNGFSIPZNBRW-RHBFVARBSA-N
XLogP6.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate?
The IUPAC name of [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate (CID 24854678) is [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate.
What is the SMILES notation for [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate?
The canonical SMILES for [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate is C#CC(C)(CC/C=C(\C)CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OC(=O)OC.
What is the InChIKey of [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate?
The InChIKey is AIFNGFSIPZNBRW-RHBFVARBSA-N. The full InChI is InChI=1S/C23H40O4Si/c1-11-23(7,27-21(24)25-8)17-13-16-19(2)14-12-15-20(3)18-26-28(9,10)22(4,5)6/h1,15-16H,12-14,17-18H2,2-10H3/b19-16+,20-15+.
What are the key properties of [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate?
[(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate has a molecular weight of 408.66 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,10E)-12-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-6,10-dien-1-yn-3-yl] methyl carbonate is sourced from PubChem (CID 24854678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).