(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal

C16H28O2Si — CID 123917245

IUPAC(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal
SMILESC#CC(C)=C[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-9-13(2)12-14(3)15(10-11-17)18-19(7,8)16(4,5)6/h1,11-12,14-15H,10H2,2-8H3/t14-,15-/m0/s1
InChIKeyBKZRSJDFGXIPLH-GJZGRUSLSA-N
MW280.48 g/mol
LogP4.18
Rot. Bonds6

About (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal (PubChem CID 123917245) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal.

Molecular Properties

Compound Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal
PubChem CID123917245
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal
SMILESC#CC(C)=C[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O2Si/c1-9-13(2)12-14(3)15(10-11-17)18-19(7,8)16(4,5)6/h1,11-12,14-15H,10H2,2-8H3/t14-,15-/m0/s1
InChIKeyBKZRSJDFGXIPLH-GJZGRUSLSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal?
The IUPAC name of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal (CID 123917245) is (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal.
What is the SMILES notation for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal?
The canonical SMILES for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal is C#CC(C)=C[C@H](C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal?
The InChIKey is BKZRSJDFGXIPLH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-9-13(2)12-14(3)15(10-11-17)18-19(7,8)16(4,5)6/h1,11-12,14-15H,10H2,2-8H3/t14-,15-/m0/s1.
What are the key properties of (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal?
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal has a molecular weight of 280.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-5-en-7-ynal is sourced from PubChem (CID 123917245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).