methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate

C24H44O2Si — CID 102590111

IUPACmethyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCOC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C24H44O2Si/c1-19(2)27(20(3)4,21(5)6)18-17-23(22-13-9-8-10-14-22)15-11-12-16-24(25)26-7/h19-23H,8-16H2,1-7H3
InChIKeyNENGXRJFUJGAOP-UHFFFAOYSA-N
MW392.70 g/mol
LogP7.14
Rot. Bonds9

About methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate

methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate (PubChem CID 102590111) has the molecular formula C24H44O2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate.

Molecular Properties

Compound Namemethyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate
PubChem CID102590111
Molecular FormulaC24H44O2Si
Molecular Weight392.70 g/mol
Exact Mass392.31
IUPAC Namemethyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCOC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1
InChIInChI=1S/C24H44O2Si/c1-19(2)27(20(3)4,21(5)6)18-17-23(22-13-9-8-10-14-22)15-11-12-16-24(25)26-7/h19-23H,8-16H2,1-7H3
InChIKeyNENGXRJFUJGAOP-UHFFFAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.70
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate with MolForge

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Related Compounds

Methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
CID 102590117
Methyl 6-cyclohexyl-9,9-dimethyldec-7-ynoate
CID 102590119
Methyl (S)-3-((tert-butyldimethylsilyl)oxy)-3-cyclohexylbutanoate
CID 132990803
Ethyl 5-[2-tri(propan-2-yl)silylethynyl]octanoate
CID 137316270
ethyl (2S,3S)-3-cyclohexyl-2-trimethylsilylbutanoate
CID 138984104
ethyl (2S,3S)-3-cyclohexyl-2-trimethylsilylpentanoate
CID 145865791
2-Cyclohexyl-2-methyl-5-tri(propan-2-yl)silylpent-4-ynoic acid
CID 176430800
2-Cyclohexyl-5-tri(propan-2-yl)silylpent-4-ynoic acid
CID 176430810
Methyl 2-[4-(triisopropylsilyloxymethyl)cyclohexyl]acetate
CID 22184672
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028
methyl (5R)-7-[hydroxy(dimethyl)silyl]-7-methyl-5-(2-trimethylsilylethynyl)octanoate
CID 88967972
Methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexane-1-carboxylate
CID 90041702

Frequently Asked Questions

What is the IUPAC name of methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate?
The IUPAC name of methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate (CID 102590111) is methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate.
What is the SMILES notation for methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate?
The canonical SMILES for methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate is COC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C1CCCCC1.
What is the InChIKey of methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate?
The InChIKey is NENGXRJFUJGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2Si/c1-19(2)27(20(3)4,21(5)6)18-17-23(22-13-9-8-10-14-22)15-11-12-16-24(25)26-7/h19-23H,8-16H2,1-7H3.
What are the key properties of methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate?
methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate has a molecular weight of 392.70 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyclohexyl-8-tri(propan-2-yl)silyloct-7-ynoate is sourced from PubChem (CID 102590111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).