ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate

C21H36O2Si — CID 11792043

IUPACethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-23-21(22)17-16-20(3)15-12-14-19(2)13-10-8-9-11-18-24(4,5)6/h13,15H,7-8,10,12,14,16-18H2,1-6H3/b19-13+,20-15+
InChIKeyIHOALDDHCIABGR-YLYRKCBPSA-N
MW348.60 g/mol
LogP6.12
Rot. Bonds10

About ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate

ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate (PubChem CID 11792043) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate.

Molecular Properties

Compound Nameethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate
PubChem CID11792043
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Nameethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate
SMILESCCOC(=O)CC/C(C)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C
InChIInChI=1S/C21H36O2Si/c1-7-23-21(22)17-16-20(3)15-12-14-19(2)13-10-8-9-11-18-24(4,5)6/h13,15H,7-8,10,12,14,16-18H2,1-6H3/b19-13+,20-15+
InChIKeyIHOALDDHCIABGR-YLYRKCBPSA-N
XLogP6.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.12
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 ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate?
The IUPAC name of ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate (CID 11792043) is ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate.
What is the SMILES notation for ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate?
The canonical SMILES for ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate is CCOC(=O)CC/C(C)=C/CC/C(C)=C/CCC#CC[Si](C)(C)C.
What is the InChIKey of ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate?
The InChIKey is IHOALDDHCIABGR-YLYRKCBPSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-7-23-21(22)17-16-20(3)15-12-14-19(2)13-10-8-9-11-18-24(4,5)6/h13,15H,7-8,10,12,14,16-18H2,1-6H3/b19-13+,20-15+.
What are the key properties of ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate?
ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate has a molecular weight of 348.60 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8E)-4,8-dimethyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate is sourced from PubChem (CID 11792043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).