2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde

C22H40O2Si — CID 10618799

IUPAC2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde
SMILESCCCCC#C[Si](OC(C=O)C1CCCCC1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-8-9-10-14-17-25(21(2,3)4,22(5,6)7)24-20(18-23)19-15-12-11-13-16-19/h18-20H,8-13,15-16H2,1-7H3
InChIKeyHROFWMSCGVJBNF-UHFFFAOYSA-N
MW364.65 g/mol
LogP6.43
Rot. Bonds6

About 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde

2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde (PubChem CID 10618799) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde.

Molecular Properties

Compound Name2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde
PubChem CID10618799
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde
SMILESCCCCC#C[Si](OC(C=O)C1CCCCC1)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-8-9-10-14-17-25(21(2,3)4,22(5,6)7)24-20(18-23)19-15-12-11-13-16-19/h18-20H,8-13,15-16H2,1-7H3
InChIKeyHROFWMSCGVJBNF-UHFFFAOYSA-N
XLogP6.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 13228831
(1R)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 71421165
2-[Tert-butyl(dimethyl)silyl]oxy-2-cyclohexylacetaldehyde
CID 10945058
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylacetaldehyde
CID 101697282
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-cyclohexylacetaldehyde
CID 134889630
cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one
CID 139254985
2-[Tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropanal
CID 19437920
4-[4-(Tert-butyldimethylsilanyloxy)cyclohexyl]butyraldehyde
CID 22009912
(S)-2-t-Butyldimethylsilyloxy-3-cyclohexylpropanal
CID 53961967
2-[Butyl(dimethyl)silyl]oxy-2-cyclohexylbutanal
CID 88330633
2-[Butyl(dimethyl)silyl]oxy-4-cyclohexylbutanal
CID 88330634
3-[4-Tri(propan-2-yl)silyloxycyclohexyl]propanal
CID 88850289

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde?
The IUPAC name of 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde (CID 10618799) is 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde.
What is the SMILES notation for 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde?
The canonical SMILES for 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde is CCCCC#C[Si](OC(C=O)C1CCCCC1)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde?
The InChIKey is HROFWMSCGVJBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-8-9-10-14-17-25(21(2,3)4,22(5,6)7)24-20(18-23)19-15-12-11-13-16-19/h18-20H,8-13,15-16H2,1-7H3.
What are the key properties of 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde?
2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde has a molecular weight of 364.65 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde is sourced from PubChem (CID 10618799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).