(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile

C13H27NOSi — CID 173113122

IUPAC(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile
SMILESC[SiH](C)[C@@](O)(CCC(C)(C)C)C(C)(C)C#N
InChIInChI=1S/C13H27NOSi/c1-11(2,3)8-9-13(15,16(6)7)12(4,5)10-14/h15-16H,8-9H2,1-7H3/t13-/m0/s1
InChIKeyLEGGGKYVZQZPNN-ZDUSSCGKSA-N
MW241.45 g/mol
LogP3.12
Rot. Bonds4

About (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile

(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile (PubChem CID 173113122) has the molecular formula C13H27NOSi and a molecular weight of 241.45 g/mol. Its IUPAC name is (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile.

Molecular Properties

Compound Name(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile
PubChem CID173113122
Molecular FormulaC13H27NOSi
Molecular Weight241.45 g/mol
Exact Mass241.19
IUPAC Name(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile
SMILESC[SiH](C)[C@@](O)(CCC(C)(C)C)C(C)(C)C#N
InChIInChI=1S/C13H27NOSi/c1-11(2,3)8-9-13(15,16(6)7)12(4,5)10-14/h15-16H,8-9H2,1-7H3/t13-/m0/s1
InChIKeyLEGGGKYVZQZPNN-ZDUSSCGKSA-N
XLogP3.12
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile?
The IUPAC name of (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile (CID 173113122) is (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile.
What is the SMILES notation for (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile?
The canonical SMILES for (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile is C[SiH](C)[C@@](O)(CCC(C)(C)C)C(C)(C)C#N.
What is the InChIKey of (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile?
The InChIKey is LEGGGKYVZQZPNN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H27NOSi/c1-11(2,3)8-9-13(15,16(6)7)12(4,5)10-14/h15-16H,8-9H2,1-7H3/t13-/m0/s1.
What are the key properties of (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile?
(3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile has a molecular weight of 241.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-dimethylsilyl-3-hydroxy-2,2,6,6-tetramethylheptanenitrile is sourced from PubChem (CID 173113122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).