(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile

C26H35NOSi — CID 89344700

IUPAC(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile
SMILESC=C(CC)CC(CCC#N)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NOSi/c1-5-22(2)21-23(13-12-20-27)18-19-26(3,4)29(28,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,28H,2,5,12-13,18-19,21H2,1,3-4H3
InChIKeyWTLLMUILJKXTJT-UHFFFAOYSA-N
MW405.66 g/mol
LogP5.58
Rot. Bonds11

About (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile

(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile (PubChem CID 89344700) has the molecular formula C26H35NOSi and a molecular weight of 405.66 g/mol. Its IUPAC name is (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile.

Molecular Properties

Compound Name(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile
PubChem CID89344700
Molecular FormulaC26H35NOSi
Molecular Weight405.66 g/mol
Exact Mass405.25
IUPAC Name(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile
SMILESC=C(CC)CC(CCC#N)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NOSi/c1-5-22(2)21-23(13-12-20-27)18-19-26(3,4)29(28,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,28H,2,5,12-13,18-19,21H2,1,3-4H3
InChIKeyWTLLMUILJKXTJT-UHFFFAOYSA-N
XLogP5.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.66
LogP ≤ 55.58
H-Bond Donors ≤ 51
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 (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile?
The IUPAC name of (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile (CID 89344700) is (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile.
What is the SMILES notation for (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile?
The canonical SMILES for (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile is C=C(CC)CC(CCC#N)CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile?
The InChIKey is WTLLMUILJKXTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NOSi/c1-5-22(2)21-23(13-12-20-27)18-19-26(3,4)29(28,24-14-8-6-9-15-24)25-16-10-7-11-17-25/h6-11,14-17,23,28H,2,5,12-13,18-19,21H2,1,3-4H3.
What are the key properties of (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile?
(4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile has a molecular weight of 405.66 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-[hydroxy(diphenyl)silyl]-7-methyl-4-(2-methylidenebutyl)octanenitrile is sourced from PubChem (CID 89344700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).