tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane

C15H29IO2Si — CID 134995449

IUPACtert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane
SMILESCO[C@@H](/C=C/C(C)=C/I)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO2Si/c1-13(12-16)8-9-14(17-5)10-11-18-19(6,7)15(2,3)4/h8-9,12,14H,10-11H2,1-7H3/b9-8+,13-12+/t14-/m0/s1
InChIKeyIKRRYWZKGILWMS-IMGXDTGXSA-N
MW396.39 g/mol
LogP5.31
Rot. Bonds7

About tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane

tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane (PubChem CID 134995449) has the molecular formula C15H29IO2Si and a molecular weight of 396.39 g/mol. Its IUPAC name is tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane
PubChem CID134995449
Molecular FormulaC15H29IO2Si
Molecular Weight396.39 g/mol
Exact Mass396.10
IUPAC Nametert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane
SMILESCO[C@@H](/C=C/C(C)=C/I)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H29IO2Si/c1-13(12-16)8-9-14(17-5)10-11-18-19(6,7)15(2,3)4/h8-9,12,14H,10-11H2,1-7H3/b9-8+,13-12+/t14-/m0/s1
InChIKeyIKRRYWZKGILWMS-IMGXDTGXSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane (CID 134995449) is tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane is CO[C@@H](/C=C/C(C)=C/I)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane?
The InChIKey is IKRRYWZKGILWMS-IMGXDTGXSA-N. The full InChI is InChI=1S/C15H29IO2Si/c1-13(12-16)8-9-14(17-5)10-11-18-19(6,7)15(2,3)4/h8-9,12,14H,10-11H2,1-7H3/b9-8+,13-12+/t14-/m0/s1.
What are the key properties of tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane?
tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane has a molecular weight of 396.39 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4E,6E)-7-iodo-3-methoxy-6-methylhepta-4,6-dienoxy]-dimethylsilane is sourced from PubChem (CID 134995449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).