tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane

C21H31IO3Si — CID 11049202

IUPACtert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane
SMILESCOCOC1(C#C/C=C\C#CI)CCC=C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H31IO3Si/c1-20(2,3)26(5,6)25-17-19-12-11-14-21(16-19,24-18-23-4)13-9-7-8-10-15-22/h7-8,12H,11,14,16-18H2,1-6H3/b8-7-
InChIKeyMATJYQPJVYVVGW-FPLPWBNLSA-N
MW486.47 g/mol
LogP5.43
Rot. Bonds6

About tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane

tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane (PubChem CID 11049202) has the molecular formula C21H31IO3Si and a molecular weight of 486.47 g/mol. Its IUPAC name is tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane
PubChem CID11049202
Molecular FormulaC21H31IO3Si
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Nametert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane
SMILESCOCOC1(C#C/C=C\C#CI)CCC=C(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H31IO3Si/c1-20(2,3)26(5,6)25-17-19-12-11-14-21(16-19,24-18-23-4)13-9-7-8-10-15-22/h7-8,12H,11,14,16-18H2,1-6H3/b8-7-
InChIKeyMATJYQPJVYVVGW-FPLPWBNLSA-N
XLogP5.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

[(2R,5Z,9S)-9-(methoxymethoxy)-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy-trimethylsilane
CID 11120669
tert-butyl-[[5-(methoxymethoxy)-5-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]cyclohexen-1-yl]methoxy]-dimethylsilane
CID 11070080

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane (CID 11049202) is tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane is COCOC1(C#C/C=C\C#CI)CCC=C(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane?
The InChIKey is MATJYQPJVYVVGW-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H31IO3Si/c1-20(2,3)26(5,6)25-17-19-12-11-14-21(16-19,24-18-23-4)13-9-7-8-10-15-22/h7-8,12H,11,14,16-18H2,1-6H3/b8-7-.
What are the key properties of tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane has a molecular weight of 486.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[(Z)-6-iodohex-3-en-1,5-diynyl]-5-(methoxymethoxy)cyclohexen-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 11049202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).