[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane

C17H31BrOSi2 — CID 87254471

IUPAC[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC#C[Si](C)(C)C
InChIInChI=1S/C17H31BrOSi2/c1-17(2,3)21(7,8)19-16(12-9-10-14-18)13-11-15-20(4,5)6/h9-10,12,14,16H,13H2,1-8H3/b12-9+,14-10+/t16-/m0/s1
InChIKeyVIHUZWIWUDOHCO-VBDKHZPGSA-N
MW387.51 g/mol
LogP6.11
Rot. Bonds5

About [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane

[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane (PubChem CID 87254471) has the molecular formula C17H31BrOSi2 and a molecular weight of 387.51 g/mol. Its IUPAC name is [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane
PubChem CID87254471
Molecular FormulaC17H31BrOSi2
Molecular Weight387.51 g/mol
Exact Mass386.11
IUPAC Name[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC#C[Si](C)(C)C
InChIInChI=1S/C17H31BrOSi2/c1-17(2,3)21(7,8)19-16(12-9-10-14-18)13-11-15-20(4,5)6/h9-10,12,14,16H,13H2,1-8H3/b12-9+,14-10+/t16-/m0/s1
InChIKeyVIHUZWIWUDOHCO-VBDKHZPGSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane?
The IUPAC name of [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane (CID 87254471) is [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane?
The canonical SMILES for [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H](/C=C/C=C/Br)CC#C[Si](C)(C)C.
What is the InChIKey of [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane?
The InChIKey is VIHUZWIWUDOHCO-VBDKHZPGSA-N. The full InChI is InChI=1S/C17H31BrOSi2/c1-17(2,3)21(7,8)19-16(12-9-10-14-18)13-11-15-20(4,5)6/h9-10,12,14,16H,13H2,1-8H3/b12-9+,14-10+/t16-/m0/s1.
What are the key properties of [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane?
[(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane has a molecular weight of 387.51 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5E,7E)-8-bromo-4-[tert-butyl(dimethyl)silyl]oxyocta-5,7-dien-1-ynyl]-trimethylsilane is sourced from PubChem (CID 87254471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).