tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane

C21H41IO3Si — CID 58304886

IUPACtert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane
SMILESC/C(=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI)CC(C)C
InChIInChI=1S/C21H41IO3Si/c1-15(2)13-16(3)14-18(25-26(9,10)20(4,5)6)19-17(11-12-22)23-21(7,8)24-19/h14-15,17-19H,11-13H2,1-10H3/b16-14-/t17-,18?,19-/m0/s1
InChIKeyZWOWXNHYISQMEH-BIDCPBLHSA-N
MW496.55 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane

tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane (PubChem CID 58304886) has the molecular formula C21H41IO3Si and a molecular weight of 496.55 g/mol. Its IUPAC name is tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane
PubChem CID58304886
Molecular FormulaC21H41IO3Si
Molecular Weight496.55 g/mol
Exact Mass496.19
IUPAC Nametert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane
SMILESC/C(=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI)CC(C)C
InChIInChI=1S/C21H41IO3Si/c1-15(2)13-16(3)14-18(25-26(9,10)20(4,5)6)19-17(11-12-22)23-21(7,8)24-19/h14-15,17-19H,11-13H2,1-10H3/b16-14-/t17-,18?,19-/m0/s1
InChIKeyZWOWXNHYISQMEH-BIDCPBLHSA-N
XLogP6.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane (CID 58304886) is tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane is C/C(=C/C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI)CC(C)C.
What is the InChIKey of tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane?
The InChIKey is ZWOWXNHYISQMEH-BIDCPBLHSA-N. The full InChI is InChI=1S/C21H41IO3Si/c1-15(2)13-16(3)14-18(25-26(9,10)20(4,5)6)19-17(11-12-22)23-21(7,8)24-19/h14-15,17-19H,11-13H2,1-10H3/b16-14-/t17-,18?,19-/m0/s1.
What are the key properties of tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane?
tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane has a molecular weight of 496.55 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane is sourced from PubChem (CID 58304886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).