cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate

C16H29NO3Si2 — CID 124928211

IUPACcis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)O[Si](C)(C)C)/C(=C(\C#N)O[Si](C)(C)C)C1
InChIInChI=1S/C16H29NO3Si2/c1-12-8-9-13(16(18)20-22(5,6)7)14(10-12)15(11-17)19-21(2,3)4/h12-13H,8-10H2,1-7H3/b15-14+/t12-,13+/m0/s1
InChIKeyXCJIILCOJXPBCB-QUFAOJHZSA-N
MW339.58 g/mol
LogP4.43
Rot. Bonds4

About cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate

cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate (PubChem CID 124928211) has the molecular formula C16H29NO3Si2 and a molecular weight of 339.58 g/mol. Its IUPAC name is cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate
PubChem CID124928211
Molecular FormulaC16H29NO3Si2
Molecular Weight339.58 g/mol
Exact Mass339.17
IUPAC Namecis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate
SMILESC[C@H]1CC[C@@H](C(=O)O[Si](C)(C)C)/C(=C(\C#N)O[Si](C)(C)C)C1
InChIInChI=1S/C16H29NO3Si2/c1-12-8-9-13(16(18)20-22(5,6)7)14(10-12)15(11-17)19-21(2,3)4/h12-13H,8-10H2,1-7H3/b15-14+/t12-,13+/m0/s1
InChIKeyXCJIILCOJXPBCB-QUFAOJHZSA-N
XLogP4.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate (CID 124928211) is cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate is C[C@H]1CC[C@@H](C(=O)O[Si](C)(C)C)/C(=C(\C#N)O[Si](C)(C)C)C1.
What is the InChIKey of cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate?
The InChIKey is XCJIILCOJXPBCB-QUFAOJHZSA-N. The full InChI is InChI=1S/C16H29NO3Si2/c1-12-8-9-13(16(18)20-22(5,6)7)14(10-12)15(11-17)19-21(2,3)4/h12-13H,8-10H2,1-7H3/b15-14+/t12-,13+/m0/s1.
What are the key properties of cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate?
cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate has a molecular weight of 339.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-trimethylsilyl (1R,2E,4S)-2-[cyano(trimethylsilyloxy)methylidene]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 124928211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).