2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde

C29H44O2Si — CID 102106184

IUPAC2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde
SMILESC=CCCC(C#CC(C#CC1=C(C=O)CCCC1)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44O2Si/c1-10-12-17-27(31-32(8,9)28(3,4)5)21-20-26(29(6,7)22-11-2)19-18-24-15-13-14-16-25(24)23-30/h10-11,23,26-27H,1-2,12-17,22H2,3-9H3
InChIKeyUUHXZTJZCCIFAQ-UHFFFAOYSA-N
MW452.76 g/mol
LogP7.64
Rot. Bonds9

About 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde

2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde (PubChem CID 102106184) has the molecular formula C29H44O2Si and a molecular weight of 452.76 g/mol. Its IUPAC name is 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde
PubChem CID102106184
Molecular FormulaC29H44O2Si
Molecular Weight452.76 g/mol
Exact Mass452.31
IUPAC Name2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde
SMILESC=CCCC(C#CC(C#CC1=C(C=O)CCCC1)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H44O2Si/c1-10-12-17-27(31-32(8,9)28(3,4)5)21-20-26(29(6,7)22-11-2)19-18-24-15-13-14-16-25(24)23-30/h10-11,23,26-27H,1-2,12-17,22H2,3-9H3
InChIKeyUUHXZTJZCCIFAQ-UHFFFAOYSA-N
XLogP7.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 57.64
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

6-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-8-(6-oxocyclohexen-1-yl)octa-2,7-diynal
CID 10619312
2-[3-[Tert-butyl(dimethyl)silyl]oxy-4,4-dimethylhept-6-en-1-ynyl]cyclohexene-1-carbaldehyde
CID 135009908
Butyl-(2,6-dimethylnon-1-en-3-yn-5-yloxy)-dimethylsilane;1-(2,6,6-trimethylcyclohex-2-en-1-yl)propan-2-one
CID 158769403
(5R)-5-[(Z,1S)-1-methoxy-7-tri(propan-2-yl)silylhept-4-en-2,6-diynyl]-2,6,6-trimethylcyclohexene-1-carbaldehyde
CID 10502569

Frequently Asked Questions

What is the IUPAC name of 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde?
The IUPAC name of 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde (CID 102106184) is 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde.
What is the SMILES notation for 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde?
The canonical SMILES for 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde is C=CCCC(C#CC(C#CC1=C(C=O)CCCC1)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde?
The InChIKey is UUHXZTJZCCIFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2Si/c1-10-12-17-27(31-32(8,9)28(3,4)5)21-20-26(29(6,7)22-11-2)19-18-24-15-13-14-16-25(24)23-30/h10-11,23,26-27H,1-2,12-17,22H2,3-9H3.
What are the key properties of 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde?
2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde has a molecular weight of 452.76 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[tert-butyl(dimethyl)silyl]oxy-3-(2-methylpent-4-en-2-yl)dec-9-en-1,4-diynyl]cyclohexene-1-carbaldehyde is sourced from PubChem (CID 102106184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).