ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate

C17H30O2Si — CID 10494054

IUPACethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate
SMILESCCOC(=O)C(C)(C)C/C=C(\C)CCC#C[Si](C)(C)C
InChIInChI=1S/C17H30O2Si/c1-8-19-16(18)17(3,4)13-12-15(2)11-9-10-14-20(5,6)7/h12H,8-9,11,13H2,1-7H3/b15-12+
InChIKeyPWFPQFZESZEMQU-NTCAYCPXSA-N
MW294.51 g/mol
LogP4.57
Rot. Bonds6

About ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate

ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate (PubChem CID 10494054) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate.

Molecular Properties

Compound Nameethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate
PubChem CID10494054
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Nameethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate
SMILESCCOC(=O)C(C)(C)C/C=C(\C)CCC#C[Si](C)(C)C
InChIInChI=1S/C17H30O2Si/c1-8-19-16(18)17(3,4)13-12-15(2)11-9-10-14-20(5,6)7/h12H,8-9,11,13H2,1-7H3/b15-12+
InChIKeyPWFPQFZESZEMQU-NTCAYCPXSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

dimethyl 2-[(E)-3-methyl-4-trimethylsilylbut-2-enyl]-2-prop-2-ynylpropanedioate
CID 11243850
Dimethyl 2-(3-methylbut-2-enyl)-2-(3-trimethylsilylprop-2-ynyl)propanedioate
CID 101546112
ethyl (5S,8E,10Z)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7,7-trimethyldodeca-8,10-dien-3-ynoate
CID 162405194
ethyl (4E,8E,12Z,16Z)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate
CID 10076088
ethyl (4E,8E,12Z,16E)-12-fluoro-4,8,13,16,19,19-hexamethyl-23-trimethylsilyltricosa-4,8,12,16-tetraen-21-ynoate
CID 10098922
ethyl (4E,8Z,12E)-8-fluoro-4,12-dimethyl-18-trimethylsilyloctadeca-4,8,12-trien-16-ynoate
CID 10982706
ethyl (4Z,8E)-4-fluoro-8-methyl-14-trimethylsilyltetradeca-4,8-dien-12-ynoate
CID 11035574
Methyl 4-methyl-9-trimethylsilylnon-4-en-8-ynoate
CID 54139194
ethyl (6E,8E,10R)-10-methyl-13-trimethylsilyltrideca-6,8-dien-4,12-diynoate
CID 58461591
methyl (E)-4-methyl-9-trimethylsilylnon-4-en-8-ynoate
CID 88784591
3-Trimethylsilylpropyl 2,4-dimethyl-2-propan-2-ylpent-3-enoate
CID 89023482
3-trimethylsilylprop-2-ynyl (4E)-2,2,3,5,9-pentamethyldeca-4,8-dienoate
CID 173863216

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate?
The IUPAC name of ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate (CID 10494054) is ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate.
What is the SMILES notation for ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate?
The canonical SMILES for ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate is CCOC(=O)C(C)(C)C/C=C(\C)CCC#C[Si](C)(C)C.
What is the InChIKey of ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate?
The InChIKey is PWFPQFZESZEMQU-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-8-19-16(18)17(3,4)13-12-15(2)11-9-10-14-20(5,6)7/h12H,8-9,11,13H2,1-7H3/b15-12+.
What are the key properties of ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate?
ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate has a molecular weight of 294.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2,5-trimethyl-9-trimethylsilylnon-4-en-8-ynoate is sourced from PubChem (CID 10494054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).