(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile

C13H25NOSi — CID 15720966

IUPAC(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile
SMILESCC(C#N)/C=C/[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25NOSi/c1-11(10-14)8-9-12(2)15-16(6,7)13(3,4)5/h8-9,11-12H,1-7H3/b9-8+/t11?,12-/m1/s1
InChIKeyDWLKHJCCEGNUIV-FYODLMAKSA-N
MW239.43 g/mol
LogP4.11
Rot. Bonds4

About (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile

(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile (PubChem CID 15720966) has the molecular formula C13H25NOSi and a molecular weight of 239.43 g/mol. Its IUPAC name is (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile.

Molecular Properties

Compound Name(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile
PubChem CID15720966
Molecular FormulaC13H25NOSi
Molecular Weight239.43 g/mol
Exact Mass239.17
IUPAC Name(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile
SMILESCC(C#N)/C=C/[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H25NOSi/c1-11(10-14)8-9-12(2)15-16(6,7)13(3,4)5/h8-9,11-12H,1-7H3/b9-8+/t11?,12-/m1/s1
InChIKeyDWLKHJCCEGNUIV-FYODLMAKSA-N
XLogP4.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile?
The IUPAC name of (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile (CID 15720966) is (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile.
What is the SMILES notation for (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile?
The canonical SMILES for (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile is CC(C#N)/C=C/[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile?
The InChIKey is DWLKHJCCEGNUIV-FYODLMAKSA-N. The full InChI is InChI=1S/C13H25NOSi/c1-11(10-14)8-9-12(2)15-16(6,7)13(3,4)5/h8-9,11-12H,1-7H3/b9-8+/t11?,12-/m1/s1.
What are the key properties of (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile?
(E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile has a molecular weight of 239.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enenitrile is sourced from PubChem (CID 15720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).