(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol

C17H32OSi — CID 102080044

IUPAC(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol
SMILESC/C=C/[C@H](O)[C@@H](C#C[Si](C)(C)C)CCCCCCC
InChIInChI=1S/C17H32OSi/c1-6-8-9-10-11-13-16(17(18)12-7-2)14-15-19(3,4)5/h7,12,16-18H,6,8-11,13H2,1-5H3/b12-7+/t16-,17+/m1/s1
InChIKeyOFQNUJSXERNBAH-MYGHVRAUSA-N
MW280.53 g/mol
LogP4.78
Rot. Bonds8

About (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol

(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol (PubChem CID 102080044) has the molecular formula C17H32OSi and a molecular weight of 280.53 g/mol. Its IUPAC name is (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol.

Molecular Properties

Compound Name(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol
PubChem CID102080044
Molecular FormulaC17H32OSi
Molecular Weight280.53 g/mol
Exact Mass280.22
IUPAC Name(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol
SMILESC/C=C/[C@H](O)[C@@H](C#C[Si](C)(C)C)CCCCCCC
InChIInChI=1S/C17H32OSi/c1-6-8-9-10-11-13-16(17(18)12-7-2)14-15-19(3,4)5/h7,12,16-18H,6,8-11,13H2,1-5H3/b12-7+/t16-,17+/m1/s1
InChIKeyOFQNUJSXERNBAH-MYGHVRAUSA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

rac-14-Methyleicos-(3Z)-en-1-yn-5-ol
CID 171118597
rac-18-Methylicos-(3Z)-en-1-yn-5-ol
CID 171118598
(5S)-19-methyleicos-(3Z)-en-1-yn-5-ol
CID 171118599
(1R,6R)-5,5,6-trimethyl-3-(4-trimethylsilylbut-3-ynyl)cyclohex-2-en-1-ol
CID 14221277
3-[(1E,3E,7E)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylnona-1,3,7-trien-5-ynyl]-2,4,4-trimethylcyclohex-2-en-1-ol
CID 15489655
(6R,7R)-6-prop-1-ynyl-6-trimethylsilylhexadeca-1,8,9,15-tetraen-7-ol
CID 15778100
(1R,4R)-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-ol
CID 17755069
(E,4S,5S,6S)-1-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-2-ene-4,6-diol
CID 44604556
(2R,3R,4S,5R,6R)-2-[(3S,4E,7S,9S)-10-(hydroxymethyl)-3,5,7,9-tetramethylundeca-4,10-dienyl]-3,5-dimethyl-6-(2-trimethylsilylethynyl)oxan-4-ol
CID 46197729
4-Butyl-1-(2-hex-1-ynylcyclopenten-1-yl)-4-trimethylsilyloct-2-yn-1-ol
CID 134884962
(3S,6R)-6,10-dimethyl-5-methylidene-1-trimethylsilylundec-9-en-1-yn-3-ol
CID 134964317
(4R,6S)-3,3,6,10-tetramethyl-1-trimethylsilylundec-9-en-1-yn-4-ol
CID 134967878

Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol?
The IUPAC name of (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol (CID 102080044) is (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol.
What is the SMILES notation for (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol?
The canonical SMILES for (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol is C/C=C/[C@H](O)[C@@H](C#C[Si](C)(C)C)CCCCCCC.
What is the InChIKey of (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol?
The InChIKey is OFQNUJSXERNBAH-MYGHVRAUSA-N. The full InChI is InChI=1S/C17H32OSi/c1-6-8-9-10-11-13-16(17(18)12-7-2)14-15-19(3,4)5/h7,12,16-18H,6,8-11,13H2,1-5H3/b12-7+/t16-,17+/m1/s1.
What are the key properties of (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol?
(E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol has a molecular weight of 280.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-(2-trimethylsilylethynyl)dodec-2-en-4-ol is sourced from PubChem (CID 102080044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).