methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate

C20H34O2Si — CID 142709725

IUPACmethyl 13-triethylsilyltrideca-6,9-dien-12-ynoate
SMILESCC[Si](C#CCC=CCC=CCCCCC(=O)OC)(CC)CC
InChIInChI=1S/C20H34O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10-11,13H,5-7,9,12,14-16,18H2,1-4H3
InChIKeyGISLEABESQGDHV-UHFFFAOYSA-N
MW334.58 g/mol
LogP5.66
Rot. Bonds11

About methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate

methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate (PubChem CID 142709725) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate.

Molecular Properties

Compound Namemethyl 13-triethylsilyltrideca-6,9-dien-12-ynoate
PubChem CID142709725
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Namemethyl 13-triethylsilyltrideca-6,9-dien-12-ynoate
SMILESCC[Si](C#CCC=CCC=CCCCCC(=O)OC)(CC)CC
InChIInChI=1S/C20H34O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10-11,13H,5-7,9,12,14-16,18H2,1-4H3
InChIKeyGISLEABESQGDHV-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.66
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 13-triethylsilyltrideca-6,9-dien-12-ynoate?
The IUPAC name of methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate (CID 142709725) is methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate.
What is the SMILES notation for methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate?
The canonical SMILES for methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate is CC[Si](C#CCC=CCC=CCCCCC(=O)OC)(CC)CC.
What is the InChIKey of methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate?
The InChIKey is GISLEABESQGDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-5-23(6-2,7-3)19-17-15-13-11-9-8-10-12-14-16-18-20(21)22-4/h8,10-11,13H,5-7,9,12,14-16,18H2,1-4H3.
What are the key properties of methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate?
methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate has a molecular weight of 334.58 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-triethylsilyltrideca-6,9-dien-12-ynoate is sourced from PubChem (CID 142709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).