[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate

C23H42O3Si — CID 11246419

IUPAC[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H42O3Si/c1-11-15-19(6)21(26-27(12-2,13-3)14-4)20(7)16-18(5)17-25-22(24)23(8,9)10/h1,16,19-21H,12-15,17H2,2-10H3/b18-16+/t19-,20+,21-/m0/s1
InChIKeyJMDHOLPLDKNJKN-PVSFNNIRSA-N
MW394.67 g/mol
LogP6.21
Rot. Bonds11

About [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate

[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate (PubChem CID 11246419) has the molecular formula C23H42O3Si and a molecular weight of 394.67 g/mol. Its IUPAC name is [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate
PubChem CID11246419
Molecular FormulaC23H42O3Si
Molecular Weight394.67 g/mol
Exact Mass394.29
IUPAC Name[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate
SMILESC#CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)COC(=O)C(C)(C)C
InChIInChI=1S/C23H42O3Si/c1-11-15-19(6)21(26-27(12-2,13-3)14-4)20(7)16-18(5)17-25-22(24)23(8,9)10/h1,16,19-21H,12-15,17H2,2-10H3/b18-16+/t19-,20+,21-/m0/s1
InChIKeyJMDHOLPLDKNJKN-PVSFNNIRSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate (CID 11246419) is [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate is C#CC[C@H](C)[C@H](O[Si](CC)(CC)CC)[C@H](C)/C=C(\C)COC(=O)C(C)(C)C.
What is the InChIKey of [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate?
The InChIKey is JMDHOLPLDKNJKN-PVSFNNIRSA-N. The full InChI is InChI=1S/C23H42O3Si/c1-11-15-19(6)21(26-27(12-2,13-3)14-4)20(7)16-18(5)17-25-22(24)23(8,9)10/h1,16,19-21H,12-15,17H2,2-10H3/b18-16+/t19-,20+,21-/m0/s1.
What are the key properties of [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate?
[(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate has a molecular weight of 394.67 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5S,6S)-2,4,6-trimethyl-5-triethylsilyloxynon-2-en-8-ynyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11246419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).