(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol

C16H30O2Si — CID 101378401

IUPAC(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCO
InChIInChI=1S/C16H30O2Si/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6/h9,14-15,17H,12H2,1-8H3/b13-9+/t14-,15-/m0/s1
InChIKeyAKLPYAHSRCJQFM-FQSSWDBKSA-N
MW282.50 g/mol
LogP3.97
Rot. Bonds4

About (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol

(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol (PubChem CID 101378401) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol.

Molecular Properties

Compound Name(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol
PubChem CID101378401
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol
SMILESC/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCO
InChIInChI=1S/C16H30O2Si/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6/h9,14-15,17H,12H2,1-8H3/b13-9+/t14-,15-/m0/s1
InChIKeyAKLPYAHSRCJQFM-FQSSWDBKSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol?
The IUPAC name of (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol (CID 101378401) is (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol.
What is the SMILES notation for (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol?
The canonical SMILES for (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol is C/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C#CCO.
What is the InChIKey of (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol?
The InChIKey is AKLPYAHSRCJQFM-FQSSWDBKSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-9-13(2)15(14(3)11-10-12-17)18-19(7,8)16(4,5)6/h9,14-15,17H,12H2,1-8H3/b13-9+/t14-,15-/m0/s1.
What are the key properties of (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol?
(E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol has a molecular weight of 282.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-en-2-yn-1-ol is sourced from PubChem (CID 101378401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).