8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one

C29H56O4Si2 — CID 554475

IUPAC8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1
InChIInChI=1S/C29H56O4Si2/c1-28(2,3)34(7,8)31-24-18-17-20-25-19-13-11-14-21-26(33-35(9,10)29(4,5)6)22-15-12-16-23-27(30)32-25/h25-26H,11,13-14,16-24H2,1-10H3
InChIKeyCWEGCPZIAFZWJN-UHFFFAOYSA-N
MW524.94 g/mol
LogP8.62
Rot. Bonds8

About 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one

8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one (PubChem CID 554475) has the molecular formula C29H56O4Si2 and a molecular weight of 524.94 g/mol. Its IUPAC name is 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one.

Molecular Properties

Compound Name8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one
PubChem CID554475
Molecular FormulaC29H56O4Si2
Molecular Weight524.94 g/mol
Exact Mass524.37
IUPAC Name8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one
SMILESCC(C)(C)[Si](C)(C)OCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1
InChIInChI=1S/C29H56O4Si2/c1-28(2,3)34(7,8)31-24-18-17-20-25-19-13-11-14-21-26(33-35(9,10)29(4,5)6)22-15-12-16-23-27(30)32-25/h25-26H,11,13-14,16-24H2,1-10H3
InChIKeyCWEGCPZIAFZWJN-UHFFFAOYSA-N
XLogP8.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.94
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[Tert-butyl(dimethyl)silyl]oxynonan-5-yl acetate
CID 134880795
ethyl (4R)-4-[tert-butyl(dimethyl)silyl]oxydodec-2-ynoate
CID 135015259
8-([tert-Butyl(dimethyl)silyl]oxy)-14-pentyloxacyclotetradec-5-yn-2-one
CID 597982
1-Oxacyclotetradec-5-yn-2-one, 14-pentyl-8-(triethylsilyloxy)-
CID 631697
12-(Tert-butyldimethylsiloxy)-1-(trimethylsilyl)dodec-1-yn-5-yl acetate
CID 86668323
13-(Tert-butyldimethylsilyloxy)-1-(trimethylsilyl)tridec-1-yn-7-yl acetate
CID 86668330
13-(tert-Butyldimethylsilyloxy)-1-(trimethylsilyl)tridec-1-yn-5-yl acetate
CID 86668334
11-(Tert-butyldimethylsilyloxy)-1-(trimethylsilyl)undec-1-yn-3-yl acetate
CID 86668338
[(3S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptadec-4-yn-3-yl] acetate
CID 177304720
[(4R,5S,8S)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8-dimethylnon-2-ynyl] acetate
CID 10552336
ethyl (9R)-9-[tert-butyl(dimethyl)silyl]oxydec-2-ynoate
CID 10881961
1-[Tert-butyl(dimethyl)silyl]oxydecan-5-yl acetate
CID 11024032

Frequently Asked Questions

What is the IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one?
The IUPAC name of 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one (CID 554475) is 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one.
What is the SMILES notation for 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one?
The canonical SMILES for 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one is CC(C)(C)[Si](C)(C)OCCCCC1CCCCCC(O[Si](C)(C)C(C)(C)C)CC#CCCC(=O)O1.
What is the InChIKey of 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one?
The InChIKey is CWEGCPZIAFZWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4Si2/c1-28(2,3)34(7,8)31-24-18-17-20-25-19-13-11-14-21-26(33-35(9,10)29(4,5)6)22-15-12-16-23-27(30)32-25/h25-26H,11,13-14,16-24H2,1-10H3.
What are the key properties of 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one?
8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one has a molecular weight of 524.94 g/mol, XLogP of 8.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[tert-butyl(dimethyl)silyl]oxy-14-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-1-oxacyclotetradec-5-yn-2-one is sourced from PubChem (CID 554475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).