propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate

C24H44O3Si — CID 86743006

IUPACpropan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
SMILESC=C(C)C(CC/C(C)=C/CCC(C)=CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-18(2)22(27-28(10,11)24(7,8)9)16-15-20(5)13-12-14-21(6)17-23(25)26-19(3)4/h13,17,19,22H,1,12,14-16H2,2-11H3/b20-13+,21-17?
InChIKeyQLCZWAGSUBIYEL-HZAXEUGMSA-N
MW408.70 g/mol
LogP7.36
Rot. Bonds11

About propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate

propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate (PubChem CID 86743006) has the molecular formula C24H44O3Si and a molecular weight of 408.70 g/mol. Its IUPAC name is propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate.

Molecular Properties

Compound Namepropan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
PubChem CID86743006
Molecular FormulaC24H44O3Si
Molecular Weight408.70 g/mol
Exact Mass408.31
IUPAC Namepropan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate
SMILESC=C(C)C(CC/C(C)=C/CCC(C)=CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H44O3Si/c1-18(2)22(27-28(10,11)24(7,8)9)16-15-20(5)13-12-14-21(6)17-23(25)26-19(3)4/h13,17,19,22H,1,12,14-16H2,2-11H3/b20-13+,21-17?
InChIKeyQLCZWAGSUBIYEL-HZAXEUGMSA-N
XLogP7.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.70
LogP ≤ 57.36
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The IUPAC name of propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate (CID 86743006) is propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate.
What is the SMILES notation for propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The canonical SMILES for propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate is C=C(C)C(CC/C(C)=C/CCC(C)=CC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
The InChIKey is QLCZWAGSUBIYEL-HZAXEUGMSA-N. The full InChI is InChI=1S/C24H44O3Si/c1-18(2)22(27-28(10,11)24(7,8)9)16-15-20(5)13-12-14-21(6)17-23(25)26-19(3)4/h13,17,19,22H,1,12,14-16H2,2-11H3/b20-13+,21-17?.
What are the key properties of propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate?
propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate has a molecular weight of 408.70 g/mol, XLogP of 7.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6E)-10-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyldodeca-2,6,11-trienoate is sourced from PubChem (CID 86743006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).