5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile

C23H41NOSi — CID 166440692

IUPAC5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile
SMILESCC(C)=CCC(C#N)C[C@H]1CC=C(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C23H41NOSi/c1-17(2)9-10-22(16-24)15-21-11-13-23(14-12-21)25-26(18(3)4,19(5)6)20(7)8/h9,13,18-22H,10-12,14-15H2,1-8H3/t21-,22?/m0/s1
InChIKeyWUPZBVPKLUAHJF-HMTLIYDFSA-N
MW375.67 g/mol
LogP7.75
Rot. Bonds9

About 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile

5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile (PubChem CID 166440692) has the molecular formula C23H41NOSi and a molecular weight of 375.67 g/mol. Its IUPAC name is 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile.

Molecular Properties

Compound Name5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile
PubChem CID166440692
Molecular FormulaC23H41NOSi
Molecular Weight375.67 g/mol
Exact Mass375.30
IUPAC Name5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile
SMILESCC(C)=CCC(C#N)C[C@H]1CC=C(O[Si](C(C)C)(C(C)C)C(C)C)CC1
InChIInChI=1S/C23H41NOSi/c1-17(2)9-10-22(16-24)15-21-11-13-23(14-12-21)25-26(18(3)4,19(5)6)20(7)8/h9,13,18-22H,10-12,14-15H2,1-8H3/t21-,22?/m0/s1
InChIKeyWUPZBVPKLUAHJF-HMTLIYDFSA-N
XLogP7.75
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.67
LogP ≤ 57.75
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 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile?
The IUPAC name of 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile (CID 166440692) is 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile.
What is the SMILES notation for 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile?
The canonical SMILES for 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile is CC(C)=CCC(C#N)C[C@H]1CC=C(O[Si](C(C)C)(C(C)C)C(C)C)CC1.
What is the InChIKey of 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile?
The InChIKey is WUPZBVPKLUAHJF-HMTLIYDFSA-N. The full InChI is InChI=1S/C23H41NOSi/c1-17(2)9-10-22(16-24)15-21-11-13-23(14-12-21)25-26(18(3)4,19(5)6)20(7)8/h9,13,18-22H,10-12,14-15H2,1-8H3/t21-,22?/m0/s1.
What are the key properties of 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile?
5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile has a molecular weight of 375.67 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[[(1S)-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]methyl]hex-4-enenitrile is sourced from PubChem (CID 166440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).