methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate

C21H38O3Si — CID 11337565

IUPACmethyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@H](C#CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-9-17(5)15-18(6)16-19(7)20(13-14-21(22)23-8)24-25(10-2,11-3)12-4/h16-18,20H,9-12,15H2,1-8H3/b19-16+/t17-,18+,20+/m1/s1
InChIKeyUTJRCKCBRJNOSG-NLOMAMABSA-N
MW366.62 g/mol
LogP5.57
Rot. Bonds10

About methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate

methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate (PubChem CID 11337565) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate.

Molecular Properties

Compound Namemethyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate
PubChem CID11337565
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namemethyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate
SMILESCC[C@@H](C)C[C@H](C)/C=C(\C)[C@H](C#CC(=O)OC)O[Si](CC)(CC)CC
InChIInChI=1S/C21H38O3Si/c1-9-17(5)15-18(6)16-19(7)20(13-14-21(22)23-8)24-25(10-2,11-3)12-4/h16-18,20H,9-12,15H2,1-8H3/b19-16+/t17-,18+,20+/m1/s1
InChIKeyUTJRCKCBRJNOSG-NLOMAMABSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.57
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': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate?
The IUPAC name of methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate (CID 11337565) is methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate.
What is the SMILES notation for methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate?
The canonical SMILES for methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate is CC[C@@H](C)C[C@H](C)/C=C(\C)[C@H](C#CC(=O)OC)O[Si](CC)(CC)CC.
What is the InChIKey of methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate?
The InChIKey is UTJRCKCBRJNOSG-NLOMAMABSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-9-17(5)15-18(6)16-19(7)20(13-14-21(22)23-8)24-25(10-2,11-3)12-4/h16-18,20H,9-12,15H2,1-8H3/b19-16+/t17-,18+,20+/m1/s1.
What are the key properties of methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate?
methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate has a molecular weight of 366.62 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,7S,9R)-5,7,9-trimethyl-4-triethylsilyloxyundec-5-en-2-ynoate is sourced from PubChem (CID 11337565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).