(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal

C17H30O2Si — CID 162406360

IUPAC(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal
SMILESC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCC=C
InChIInChI=1S/C17H30O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h2,8,14-16H,1,10-13H2,3-7H3/t15-,16+/m1/s1
InChIKeyZOESTWCDJXKGSQ-CVEARBPZSA-N
MW294.51 g/mol
LogP4.57
Rot. Bonds9

About (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal

(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal (PubChem CID 162406360) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal.

Molecular Properties

Compound Name(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal
PubChem CID162406360
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal
SMILESC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCC=C
InChIInChI=1S/C17H30O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h2,8,14-16H,1,10-13H2,3-7H3/t15-,16+/m1/s1
InChIKeyZOESTWCDJXKGSQ-CVEARBPZSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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': 'aldehyde', '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

(2S,3R)-2-methyl-3-tri(propan-2-yl)silyloxyhept-6-enal
CID 10968548
(2S,3R)-2-methyl-3-triethylsilyloxyoct-7-enal
CID 134854809
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyloct-7-enal
CID 146161663
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 10895167
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal
CID 11025994
(3R,6S)-6-methyl-3-triethylsilyloxyoct-7-enal
CID 25215309
(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal
CID 87486356
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-yn-3-one
CID 87486896
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]hept-6-ynal
CID 91868229
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]oct-7-ynal
CID 91868237
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-prop-2-enylhept-6-ynal
CID 140189155
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enyloct-7-ynal
CID 140189156

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal?
The IUPAC name of (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal (CID 162406360) is (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal.
What is the SMILES notation for (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal?
The canonical SMILES for (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal is C#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCC=C.
What is the InChIKey of (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal?
The InChIKey is ZOESTWCDJXKGSQ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h2,8,14-16H,1,10-13H2,3-7H3/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal?
(2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal has a molecular weight of 294.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxyhept-6-ynal is sourced from PubChem (CID 162406360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).