ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate

C17H30O2Si — CID 100918358

IUPACethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate
SMILESCCOC(=O)CCCCCCCC#C/C=C/[Si](C)(C)C
InChIInChI=1S/C17H30O2Si/c1-5-19-17(18)15-13-11-9-7-6-8-10-12-14-16-20(2,3)4/h14,16H,5-9,11,13,15H2,1-4H3/b16-14+
InChIKeyXQWRUZMGEQNDPR-JQIJEIRASA-N
MW294.51 g/mol
LogP4.72
Rot. Bonds9

About ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate

ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate (PubChem CID 100918358) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate.

Molecular Properties

Compound Nameethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate
PubChem CID100918358
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Nameethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate
SMILESCCOC(=O)CCCCCCCC#C/C=C/[Si](C)(C)C
InChIInChI=1S/C17H30O2Si/c1-5-19-17(18)15-13-11-9-7-6-8-10-12-14-16-20(2,3)4/h14,16H,5-9,11,13,15H2,1-4H3/b16-14+
InChIKeyXQWRUZMGEQNDPR-JQIJEIRASA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.72
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': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl undec-5-ynoate
CID 135056494
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
diethyl icosanedioate
CID 5058538
ethyl (9Z,11E)-12-trimethylsilyldodeca-9,11-dienoate
CID 100918359
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl (E)-tridec-4-en-2,6-diynoate
CID 134989248
diethyl hexanedioate
CID 160747628
ethyl 13-cyanotridecanoate
CID 66560763
ethyl 6-cyanohexanoate
CID 24976

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate?
The IUPAC name of ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate (CID 100918358) is ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate.
What is the SMILES notation for ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate?
The canonical SMILES for ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate is CCOC(=O)CCCCCCCC#C/C=C/[Si](C)(C)C.
What is the InChIKey of ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate?
The InChIKey is XQWRUZMGEQNDPR-JQIJEIRASA-N. The full InChI is InChI=1S/C17H30O2Si/c1-5-19-17(18)15-13-11-9-7-6-8-10-12-14-16-20(2,3)4/h14,16H,5-9,11,13,15H2,1-4H3/b16-14+.
What are the key properties of ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate?
ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate has a molecular weight of 294.51 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-12-trimethylsilyldodec-11-en-9-ynoate is sourced from PubChem (CID 100918358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).