tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane

C13H25IOSi — CID 135076255

IUPACtert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane
SMILESC=CCC[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IOSi/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,10-12H,1,8-9H2,2-6H3/b11-10-/t12-/m1/s1
InChIKeyMJCFPCOSVJBTPI-NLYDNYMLSA-N
MW352.33 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane

tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane (PubChem CID 135076255) has the molecular formula C13H25IOSi and a molecular weight of 352.33 g/mol. Its IUPAC name is tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane
PubChem CID135076255
Molecular FormulaC13H25IOSi
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Nametert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane
SMILESC=CCC[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25IOSi/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,10-12H,1,8-9H2,2-6H3/b11-10-/t12-/m1/s1
InChIKeyMJCFPCOSVJBTPI-NLYDNYMLSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.33
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane (CID 135076255) is tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane is C=CCC[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane?
The InChIKey is MJCFPCOSVJBTPI-NLYDNYMLSA-N. The full InChI is InChI=1S/C13H25IOSi/c1-7-8-9-12(10-11-14)15-16(5,6)13(2,3)4/h7,10-12H,1,8-9H2,2-6H3/b11-10-/t12-/m1/s1.
What are the key properties of tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane?
tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane has a molecular weight of 352.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1Z,3R)-1-iodohepta-1,6-dien-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 135076255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).