(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal

C17H36O2Si — CID 139263534

IUPAC(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCCC
InChIInChI=1S/C17H36O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h14-16H,8-13H2,1-7H3/t15-,16+/m1/s1
InChIKeyYELWISLTCAVZFO-CVEARBPZSA-N
MW300.56 g/mol
LogP5.57
Rot. Bonds10

About (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal

(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal (PubChem CID 139263534) has the molecular formula C17H36O2Si and a molecular weight of 300.56 g/mol. Its IUPAC name is (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal.

Molecular Properties

Compound Name(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal
PubChem CID139263534
Molecular FormulaC17H36O2Si
Molecular Weight300.56 g/mol
Exact Mass300.25
IUPAC Name(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal
SMILESCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCCC
InChIInChI=1S/C17H36O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h14-16H,8-13H2,1-7H3/t15-,16+/m1/s1
InChIKeyYELWISLTCAVZFO-CVEARBPZSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.56
LogP ≤ 55.57
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'}

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Related Compounds

rac-(1R,2S)-2-((tert-butyldimethylsilyl)oxy)cyclohexane-1-carbaldehyde
CID 11746817
rac-(1R,2R)-2-((tert-butyldimethylsilyl)oxy)cyclohexane-1-carbaldehyde
CID 137964539
(R)-3-(t-butyl-dimethylsiloxy)tetradecanal
CID 10893271
(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctanal
CID 11345944
(3S)-3-(((1,1-Dimethylethyl)dimethylsilyl)oxy)tetradecanal
CID 11580953
(3R)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 10803167
Ctk2A4066
CID 11403317
(2R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-5-oxoheptanal
CID 11437650
(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11716179
(3S)-3-[tert-butyl(dimethyl)silyl]oxydecanal
CID 15308747
7-{[tert-Butyl(dimethyl)silyl]oxy}-2,2,5-trimethylheptanal
CID 15654024
(6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 46197383

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal?
The IUPAC name of (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal (CID 139263534) is (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal.
What is the SMILES notation for (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal?
The canonical SMILES for (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal is CCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)CCCC.
What is the InChIKey of (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal?
The InChIKey is YELWISLTCAVZFO-CVEARBPZSA-N. The full InChI is InChI=1S/C17H36O2Si/c1-8-10-12-15(14-18)16(13-11-9-2)19-20(6,7)17(3,4)5/h14-16H,8-13H2,1-7H3/t15-,16+/m1/s1.
What are the key properties of (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal?
(2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal has a molecular weight of 300.56 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxyheptanal is sourced from PubChem (CID 139263534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).