tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane

C19H31IOSi — CID 101219355

IUPACtert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
SMILESC=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC#CI)C1
InChIInChI=1S/C19H31IOSi/c1-14(2)17-12-16(10-9-11-20)15(3)18(13-17)21-22(7,8)19(4,5)6/h16-17H,1,10,12-13H2,2-8H3/t16-,17-/m1/s1
InChIKeyAFQKAPRWAALCRD-IAGOWNOFSA-N
MW430.45 g/mol
LogP6.67
Rot. Bonds4

About tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane

tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane (PubChem CID 101219355) has the molecular formula C19H31IOSi and a molecular weight of 430.45 g/mol. Its IUPAC name is tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
PubChem CID101219355
Molecular FormulaC19H31IOSi
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Nametert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane
SMILESC=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC#CI)C1
InChIInChI=1S/C19H31IOSi/c1-14(2)17-12-16(10-9-11-20)15(3)18(13-17)21-22(7,8)19(4,5)6/h16-17H,1,10,12-13H2,2-8H3/t16-,17-/m1/s1
InChIKeyAFQKAPRWAALCRD-IAGOWNOFSA-N
XLogP6.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 56.67
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane (CID 101219355) is tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane is C=C(C)[C@H]1CC(O[Si](C)(C)C(C)(C)C)=C(C)[C@H](CC#CI)C1.
What is the InChIKey of tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
The InChIKey is AFQKAPRWAALCRD-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H31IOSi/c1-14(2)17-12-16(10-9-11-20)15(3)18(13-17)21-22(7,8)19(4,5)6/h16-17H,1,10,12-13H2,2-8H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane?
tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane has a molecular weight of 430.45 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,5R)-3-(3-iodoprop-2-ynyl)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101219355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).