tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane

C18H30OSi — CID 11323745

IUPACtert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=C)C)C1
InChIInChI=1S/C18H30OSi/c1-10-15-11-16(13(2)3)12-17(14(15)4)19-20(8,9)18(5,6)7/h1,16-17H,2,11-12H2,3-9H3/t16-,17-/m0/s1
InChIKeyDLOKYKQIWLTNAV-IRXDYDNUSA-N
MW290.52 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 11323745) has the molecular formula C18H30OSi and a molecular weight of 290.52 g/mol. Its IUPAC name is tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane
PubChem CID11323745
Molecular FormulaC18H30OSi
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Nametert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=C)C)C1
InChIInChI=1S/C18H30OSi/c1-10-15-11-16(13(2)3)12-17(14(15)4)19-20(8,9)18(5,6)7/h1,16-17H,2,11-12H2,3-9H3/t16-,17-/m0/s1
InChIKeyDLOKYKQIWLTNAV-IRXDYDNUSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane (CID 11323745) is tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane is C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](C(=C)C)C1.
What is the InChIKey of tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is DLOKYKQIWLTNAV-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H30OSi/c1-10-15-11-16(13(2)3)12-17(14(15)4)19-20(8,9)18(5,6)7/h1,16-17H,2,11-12H2,3-9H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 290.52 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,5S)-3-ethynyl-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 11323745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).