(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal

C14H26O2Si — CID 11736925

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal
SMILESCCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O2Si/c1-7-8-10-13(11-9-12-15)16-17(5,6)14(2,3)4/h12-13H,7-8,10H2,1-6H3/t13-/m0/s1
InChIKeyHXYBDQVUNPJWKH-ZDUSSCGKSA-N
MW254.45 g/mol
LogP3.77
Rot. Bonds5

About (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal

(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal (PubChem CID 11736925) has the molecular formula C14H26O2Si and a molecular weight of 254.45 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal
PubChem CID11736925
Molecular FormulaC14H26O2Si
Molecular Weight254.45 g/mol
Exact Mass254.17
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal
SMILESCCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O2Si/c1-7-8-10-13(11-9-12-15)16-17(5,6)14(2,3)4/h12-13H,7-8,10H2,1-6H3/t13-/m0/s1
InChIKeyHXYBDQVUNPJWKH-ZDUSSCGKSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.45
LogP ≤ 53.77
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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Related Compounds

2-Hexynal, 6-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 10987965
(2S,9S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11339911
7-[Tert-butyl(dimethyl)silyl]oxyhept-2-ynal
CID 11770577
5-[Tert-butyl(dimethyl)silyl]oxyoct-6-ynal
CID 135018007
(4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]oct-2-ynal
CID 11069060
4-[Tert-butyl(dimethyl)silyl]oxypent-2-ynal
CID 18936558
5-(tert-Butyldimethylsilyloxy)-2-hexynal
CID 24763667
(2R)-2-[tert-butyl(dimethyl)silyl]oxyoct-6-ynal
CID 60090939
Tert-butyl-dimethyl-non-3-yn-5-yloxysilane
CID 88048064
(2S)-2-[tert-butyl(dimethyl)silyl]oxyoct-6-ynal
CID 90921045
(4S)-4-[tert-butyl(dimethyl)silyl]oxynon-2-ynal
CID 10492162
(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-2-ynal
CID 10587999

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal (CID 11736925) is (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal is CCCC[C@@H](C#CC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal?
The InChIKey is HXYBDQVUNPJWKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O2Si/c1-7-8-10-13(11-9-12-15)16-17(5,6)14(2,3)4/h12-13H,7-8,10H2,1-6H3/t13-/m0/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal?
(4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal has a molecular weight of 254.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxyoct-2-ynal is sourced from PubChem (CID 11736925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).