(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

C17H29NOSi — CID 140847789

IUPAC(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)[C@H]1CC(C#N)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H29NOSi/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h14,16H,1,9-10H2,2-8H3/t14-,16-/m0/s1
InChIKeyLYALKZOXSWWXBC-HOCLYGCPSA-N
MW291.51 g/mol
LogP5.20
Rot. Bonds3

About (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile

(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (PubChem CID 140847789) has the molecular formula C17H29NOSi and a molecular weight of 291.51 g/mol. Its IUPAC name is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.

Molecular Properties

Compound Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
PubChem CID140847789
Molecular FormulaC17H29NOSi
Molecular Weight291.51 g/mol
Exact Mass291.20
IUPAC Name(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile
SMILESC=C(C)[C@H]1CC(C#N)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C17H29NOSi/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h14,16H,1,9-10H2,2-8H3/t14-,16-/m0/s1
InChIKeyLYALKZOXSWWXBC-HOCLYGCPSA-N
XLogP5.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.51
LogP ≤ 55.20
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 (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The IUPAC name of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile (CID 140847789) is (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile.
What is the SMILES notation for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The canonical SMILES for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is C=C(C)[C@H]1CC(C#N)=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
The InChIKey is LYALKZOXSWWXBC-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H29NOSi/c1-12(2)14-9-15(11-18)13(3)16(10-14)19-20(7,8)17(4,5)6/h14,16H,1,9-10H2,2-8H3/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile?
(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile has a molecular weight of 291.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclohexene-1-carbonitrile is sourced from PubChem (CID 140847789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).