[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane

C19H35BrO2Si — CID 134942346

IUPAC[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCCC[C@@H](/C=C(Br)/C=C/C(C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C19H35BrO2Si/c1-9-10-11-12-18(21-6)15-17(20)14-13-16(2)22-23(7,8)19(3,4)5/h9,13-16,18H,1,10-12H2,2-8H3/b14-13+,17-15-/t16?,18-/m0/s1
InChIKeyBVPCTZKJPWHXEH-JYUASIQFSA-N
MW403.48 g/mol
LogP6.60
Rot. Bonds10

About [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane

[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134942346) has the molecular formula C19H35BrO2Si and a molecular weight of 403.48 g/mol. Its IUPAC name is [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134942346
Molecular FormulaC19H35BrO2Si
Molecular Weight403.48 g/mol
Exact Mass402.16
IUPAC Name[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCCC[C@@H](/C=C(Br)/C=C/C(C)O[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C19H35BrO2Si/c1-9-10-11-12-18(21-6)15-17(20)14-13-16(2)22-23(7,8)19(3,4)5/h9,13-16,18H,1,10-12H2,2-8H3/b14-13+,17-15-/t16?,18-/m0/s1
InChIKeyBVPCTZKJPWHXEH-JYUASIQFSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(Z)-4-methoxyoct-2-enoxy]-dimethylsilane
CID 11529167
tert-butyl-[(2Z)-4-methoxy-7-methyl-6-prop-1-en-2-yl-2,3-bis(prop-2-enyl)octa-2,6-dienoxy]-dimethylsilane
CID 11486537
tert-butyl-[1-[(3Z)-deca-1,3-dien-5-yl]oxy-5-methylhex-4-en-3-yl]oxy-dimethylsilane
CID 11603326
[(3E,5Z)-5-bromododeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane
CID 11696431
4-(3-Bromocyclohex-2-en-1-yl)oxybut-2-ynoxy-tert-butyl-dimethylsilane
CID 102358441

Frequently Asked Questions

What is the IUPAC name of [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane (CID 134942346) is [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane is C=CCCC[C@@H](/C=C(Br)/C=C/C(C)O[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BVPCTZKJPWHXEH-JYUASIQFSA-N. The full InChI is InChI=1S/C19H35BrO2Si/c1-9-10-11-12-18(21-6)15-17(20)14-13-16(2)22-23(7,8)19(3,4)5/h9,13-16,18H,1,10-12H2,2-8H3/b14-13+,17-15-/t16?,18-/m0/s1.
What are the key properties of [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane?
[(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 403.48 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5Z,7S)-5-bromo-7-methoxydodeca-3,5,11-trien-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134942346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).