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

C20H39IO3Si — CID 58304875

IUPACtert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane
SMILESCC(C)C/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C20H39IO3Si/c1-15(2)11-10-12-17(24-25(8,9)19(3,4)5)18-16(13-14-21)22-20(6,7)23-18/h10,12,15-18H,11,13-14H2,1-9H3/b12-10-/t16-,17?,18-/m0/s1
InChIKeyPFUMIIKOUVBFFW-BEDOKAMBSA-N
MW482.52 g/mol
LogP6.32
Rot. Bonds8

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

tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane (PubChem CID 58304875) has the molecular formula C20H39IO3Si and a molecular weight of 482.52 g/mol. Its IUPAC name is tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane
PubChem CID58304875
Molecular FormulaC20H39IO3Si
Molecular Weight482.52 g/mol
Exact Mass482.17
IUPAC Nametert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane
SMILESCC(C)C/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C20H39IO3Si/c1-15(2)11-10-12-17(24-25(8,9)19(3,4)5)18-16(13-14-21)22-20(6,7)23-18/h10,12,15-18H,11,13-14H2,1-9H3/b12-10-/t16-,17?,18-/m0/s1
InChIKeyPFUMIIKOUVBFFW-BEDOKAMBSA-N
XLogP6.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 56.32
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]-5-methylhex-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane (CID 58304875) is tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-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]-5-methylhex-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane is CC(C)C/C=C\C(O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane?
The InChIKey is PFUMIIKOUVBFFW-BEDOKAMBSA-N. The full InChI is InChI=1S/C20H39IO3Si/c1-15(2)11-10-12-17(24-25(8,9)19(3,4)5)18-16(13-14-21)22-20(6,7)23-18/h10,12,15-18H,11,13-14H2,1-9H3/b12-10-/t16-,17?,18-/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]-5-methylhex-2-enoxy]-dimethylsilane?
tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methylhex-2-enoxy]-dimethylsilane has a molecular weight of 482.52 g/mol, XLogP of 6.32, 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]-5-methylhex-2-enoxy]-dimethylsilane is sourced from PubChem (CID 58304875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).