tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate

C27H50O3Si — CID 57202624

IUPACtert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3Si/c1-21(2)15-13-16-22(3)17-14-18-23(4)19-24(20-25(28)29-26(5,6)7)30-31(11,12)27(8,9)10/h15,17,19,24H,13-14,16,18,20H2,1-12H3
InChIKeyCJRLSXXGJFYYLY-UHFFFAOYSA-N
MW450.78 g/mol
LogP8.53
Rot. Bonds11

About tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate

tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 57202624) has the molecular formula C27H50O3Si and a molecular weight of 450.78 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID57202624
Molecular FormulaC27H50O3Si
Molecular Weight450.78 g/mol
Exact Mass450.35
IUPAC Nametert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3Si/c1-21(2)15-13-16-22(3)17-14-18-23(4)19-24(20-25(28)29-26(5,6)7)30-31(11,12)27(8,9)10/h15,17,19,24H,13-14,16,18,20H2,1-12H3
InChIKeyCJRLSXXGJFYYLY-UHFFFAOYSA-N
XLogP8.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.78
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4Z)-3-[tert-butyl(dimethyl)silyl]oxy-8,8-dichloro-4-methylocta-4,7-dienoate
CID 24879850
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyundec-4-en-6-ynoate
CID 135016356
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
tert-butyl (E)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhex-4-enoate
CID 23240798
methyl (E,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-4-enoate
CID 101611852
(4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705947
3-[Tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 53754833
2-trimethylsilylethyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-4-enoate
CID 90362172
(E)-ethyl 7-((tert-butyldimethylsilyl)oxy)-4-methylnon-4-enoate
CID 131744080
tert-butyl (4E,8E)-3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 139646104
tert-butyl (E,3R)-3-methoxy-7-tri(propan-2-yl)silylhept-4-en-6-ynoate
CID 163238487
ethyl (4E,8E)-10-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5,9-dimethyldeca-4,8-dienoate
CID 10547161

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 57202624) is tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate is CC(C)=CCCC(C)=CCCC(C)=CC(CC(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is CJRLSXXGJFYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O3Si/c1-21(2)15-13-16-22(3)17-14-18-23(4)19-24(20-25(28)29-26(5,6)7)30-31(11,12)27(8,9)10/h15,17,19,24H,13-14,16,18,20H2,1-12H3.
What are the key properties of tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate?
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 450.78 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 57202624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).