2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde

C29H54O3Si2 — CID 24773905

IUPAC2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde
SMILESCCCCCC#CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]1CC=O
InChIInChI=1S/C29H54O3Si2/c1-12-13-14-15-16-17-18-19-20-26(31-33(8,9)28(2,3)4)27(25-23-24(25)21-22-30)32-34(10,11)29(5,6)7/h19-20,22,24-27H,12-15,18,21,23H2,1-11H3/b20-19+/t24-,25-,26-,27-/m1/s1
InChIKeyLLGGQGDHFYJQDY-RZUKDOOJSA-N
MW506.92 g/mol
LogP8.52
Rot. Bonds13

About 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde

2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde (PubChem CID 24773905) has the molecular formula C29H54O3Si2 and a molecular weight of 506.92 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde
PubChem CID24773905
Molecular FormulaC29H54O3Si2
Molecular Weight506.92 g/mol
Exact Mass506.36
IUPAC Name2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde
SMILESCCCCCC#CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]1CC=O
InChIInChI=1S/C29H54O3Si2/c1-12-13-14-15-16-17-18-19-20-26(31-33(8,9)28(2,3)4)27(25-23-24(25)21-22-30)32-34(10,11)29(5,6)7/h19-20,22,24-27H,12-15,18,21,23H2,1-11H3/b20-19+/t24-,25-,26-,27-/m1/s1
InChIKeyLLGGQGDHFYJQDY-RZUKDOOJSA-N
XLogP8.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.92
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(E,5R,7S,10S,11R)-5,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7,10-dimethyl-13-tri(propan-2-yl)silyltridec-8-en-12-ynal
CID 138980524
tert-butyl-[(3S,4S,5E)-3,5-dimethylhepta-1,5-dien-4-yl]oxy-dimethylsilane;(E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-6-enal;methane
CID 159066370

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde?
The IUPAC name of 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde (CID 24773905) is 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde is CCCCCC#CC/C=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H]1CC=O.
What is the InChIKey of 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde?
The InChIKey is LLGGQGDHFYJQDY-RZUKDOOJSA-N. The full InChI is InChI=1S/C29H54O3Si2/c1-12-13-14-15-16-17-18-19-20-26(31-33(8,9)28(2,3)4)27(25-23-24(25)21-22-30)32-34(10,11)29(5,6)7/h19-20,22,24-27H,12-15,18,21,23H2,1-11H3/b20-19+/t24-,25-,26-,27-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde?
2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde has a molecular weight of 506.92 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[(E,1R,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]dodec-3-en-6-ynyl]cyclopropyl]acetaldehyde is sourced from PubChem (CID 24773905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).