8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one

C24H44O3Si — CID 597982

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one
SMILESCCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1
InChIInChI=1S/C24H44O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h21-22H,7-9,11-13,15-20H2,1-6H3
InChIKeyIJKFWAZGCOETTJ-UHFFFAOYSA-N
MW408.70 g/mol
LogP7.01
Rot. Bonds6

About 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one

8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one (PubChem CID 597982) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one
PubChem CID597982
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one
SMILESCCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1
InChIInChI=1S/C24H44O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h21-22H,7-9,11-13,15-20H2,1-6H3
InChIKeyIJKFWAZGCOETTJ-UHFFFAOYSA-N
XLogP7.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

Methyl 9-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
CID 134918732
11-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526770
9-Hydroxy-stearic acid, methyl ester, tBDMS ether
CID 526774
8-Hydroxy-arachidic, methyl ester, tBDMS ether
CID 526784
(17S)-17-[tert-butyl(dimethyl)silyl]oxyoctadeca-9,11,13,15-tetraynoic acid
CID 11475029
methyl (9R)-9-[tert-butyl(dimethyl)silyl]oxydec-2-ynoate
CID 57327614
[(3R)-1-trimethylsilylnon-1-yn-3-yl] acetate
CID 71613021
11-Tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
Methyl 14-trimethylsilyloxy-2-tetradecynoate
CID 129726234
Methyl 11-[tert-butyl(dimethyl)silyl]oxyundec-9-ynoate
CID 134843520
Methyl 4-[tert-butyl(dimethyl)silyl]oxynon-2-ynoate
CID 134862111
10-[Tert-butyl(dimethyl)silyl]oxydecan-2-yl acetate
CID 134979976

Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one (CID 597982) is 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one is CCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one?
The InChIKey is IJKFWAZGCOETTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-7-8-11-16-21-17-12-9-13-18-22(27-28(5,6)24(2,3)4)19-14-10-15-20-23(25)26-21/h21-22H,7-9,11-13,15-20H2,1-6H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one?
8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one has a molecular weight of 408.70 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-14-pentyl-1-oxacyclotetradec-5-yn-2-one is sourced from PubChem (CID 597982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).