2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal

C19H36O3Si — CID 134930857

IUPAC2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal
SMILESC=CC(C)(CCC=C(C)C)C(C=O)(OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-11-18(7,14-12-13-16(2)3)19(15-20,21-8)22-23(9,10)17(4,5)6/h11,13,15H,1,12,14H2,2-10H3
InChIKeyYALXAWSADOXIRF-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.49
Rot. Bonds9

About 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal

2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal (PubChem CID 134930857) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal
PubChem CID134930857
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal
SMILESC=CC(C)(CCC=C(C)C)C(C=O)(OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-11-18(7,14-12-13-16(2)3)19(15-20,21-8)22-23(9,10)17(4,5)6/h11,13,15H,1,12,14H2,2-10H3
InChIKeyYALXAWSADOXIRF-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal?
The IUPAC name of 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal (CID 134930857) is 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal.
What is the SMILES notation for 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal?
The canonical SMILES for 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal is C=CC(C)(CCC=C(C)C)C(C=O)(OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal?
The InChIKey is YALXAWSADOXIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-11-18(7,14-12-13-16(2)3)19(15-20,21-8)22-23(9,10)17(4,5)6/h11,13,15H,1,12,14H2,2-10H3.
What are the key properties of 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal?
2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal has a molecular weight of 340.58 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(dimethyl)silyl]oxy-3-ethenyl-2-methoxy-3,7-dimethyloct-6-enal is sourced from PubChem (CID 134930857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).