tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane

C17H28OSi — CID 89472488

IUPACtert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](C)C1
InChIInChI=1S/C17H28OSi/c1-10-15-11-12(2)13(3)16(14(15)4)18-19(8,9)17(5,6)7/h1,12,16H,3,11H2,2,4-9H3/t12-,16+/m1/s1
InChIKeyVBSSJPAKOMESGS-WBMJQRKESA-N
MW276.50 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane

tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane (PubChem CID 89472488) has the molecular formula C17H28OSi and a molecular weight of 276.50 g/mol. Its IUPAC name is tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane
PubChem CID89472488
Molecular FormulaC17H28OSi
Molecular Weight276.50 g/mol
Exact Mass276.19
IUPAC Nametert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](C)C1
InChIInChI=1S/C17H28OSi/c1-10-15-11-12(2)13(3)16(14(15)4)18-19(8,9)17(5,6)7/h1,12,16H,3,11H2,2,4-9H3/t12-,16+/m1/s1
InChIKeyVBSSJPAKOMESGS-WBMJQRKESA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.50
LogP ≤ 54.92
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,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane (CID 89472488) is tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane is C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C(=C)[C@H](C)C1.
What is the InChIKey of tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is VBSSJPAKOMESGS-WBMJQRKESA-N. The full InChI is InChI=1S/C17H28OSi/c1-10-15-11-12(2)13(3)16(14(15)4)18-19(8,9)17(5,6)7/h1,12,16H,3,11H2,2,4-9H3/t12-,16+/m1/s1.
What are the key properties of tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 276.50 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,5R)-3-ethynyl-2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 89472488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).