tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane

C22H45IO2Si — CID 10577214

IUPACtert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
SMILESCCC/C=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](I)CCCCCCCC
InChIInChI=1S/C22H45IO2Si/c1-8-10-12-14-15-16-18-20(23)21(24-19-17-13-11-9-2)25-26(6,7)22(3,4)5/h13,17,20-21H,8-12,14-16,18-19H2,1-7H3/b17-13+/t20-,21+/m1/s1
InChIKeyKLKRSKNKGGSAPS-DBDNZOEDSA-N
MW496.59 g/mol
LogP8.26
Rot. Bonds15

About tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane

tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane (PubChem CID 10577214) has the molecular formula C22H45IO2Si and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
PubChem CID10577214
Molecular FormulaC22H45IO2Si
Molecular Weight496.59 g/mol
Exact Mass496.22
IUPAC Nametert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane
SMILESCCC/C=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](I)CCCCCCCC
InChIInChI=1S/C22H45IO2Si/c1-8-10-12-14-15-16-18-20(23)21(24-19-17-13-11-9-2)25-26(6,7)22(3,4)5/h13,17,20-21H,8-12,14-16,18-19H2,1-7H3/b17-13+/t20-,21+/m1/s1
InChIKeyKLKRSKNKGGSAPS-DBDNZOEDSA-N
XLogP8.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane (CID 10577214) is tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane is CCC/C=C/CO[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](I)CCCCCCCC.
What is the InChIKey of tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane?
The InChIKey is KLKRSKNKGGSAPS-DBDNZOEDSA-N. The full InChI is InChI=1S/C22H45IO2Si/c1-8-10-12-14-15-16-18-20(23)21(24-19-17-13-11-9-2)25-26(6,7)22(3,4)5/h13,17,20-21H,8-12,14-16,18-19H2,1-7H3/b17-13+/t20-,21+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane?
tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane has a molecular weight of 496.59 g/mol, XLogP of 8.26, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-1-[(E)-hex-2-enoxy]-2-iododecoxy]-dimethylsilane is sourced from PubChem (CID 10577214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).