methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate

C20H32O2Si — CID 142709730

IUPACmethyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate
SMILESCC[Si](C#CCC#CC/C=C\CCCCC(=O)OC)(CC)CC
InChIInChI=1S/C20H32O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10H,5-7,9,12,14-16,18H2,1-4H3/b10-8-
InChIKeyQEULLVJDOHVVSY-NTMALXAHSA-N
MW332.56 g/mol
LogP5.11
Rot. Bonds9

About methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate

methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate (PubChem CID 142709730) has the molecular formula C20H32O2Si and a molecular weight of 332.56 g/mol. Its IUPAC name is methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate.

Molecular Properties

Compound Namemethyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate
PubChem CID142709730
Molecular FormulaC20H32O2Si
Molecular Weight332.56 g/mol
Exact Mass332.22
IUPAC Namemethyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate
SMILESCC[Si](C#CCC#CC/C=C\CCCCC(=O)OC)(CC)CC
InChIInChI=1S/C20H32O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10H,5-7,9,12,14-16,18H2,1-4H3/b10-8-
InChIKeyQEULLVJDOHVVSY-NTMALXAHSA-N
XLogP5.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.11
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': '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 methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate?
The IUPAC name of methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate (CID 142709730) is methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate.
What is the SMILES notation for methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate?
The canonical SMILES for methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate is CC[Si](C#CCC#CC/C=C\CCCCC(=O)OC)(CC)CC.
What is the InChIKey of methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate?
The InChIKey is QEULLVJDOHVVSY-NTMALXAHSA-N. The full InChI is InChI=1S/C20H32O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10H,5-7,9,12,14-16,18H2,1-4H3/b10-8-.
What are the key properties of methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate?
methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate has a molecular weight of 332.56 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-13-triethylsilyltridec-6-en-9,12-diynoate is sourced from PubChem (CID 142709730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).