[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate

C24H45FO5Si — CID 173116703

IUPAC[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate
SMILESC=CC(CC(C)=CC(C)C(OC)C(CC(C)C(=O)O[Si](C)(C)C(F)CCC)OC)OC
InChIInChI=1S/C24H45FO5Si/c1-11-13-22(25)31(9,10)30-24(26)19(5)16-21(28-7)23(29-8)18(4)14-17(3)15-20(12-2)27-6/h12,14,18-23H,2,11,13,15-16H2,1,3-10H3
InChIKeyDXFOLKHASJJTCR-UHFFFAOYSA-N
MW460.70 g/mol
LogP5.64
Rot. Bonds16

About [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate

[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate (PubChem CID 173116703) has the molecular formula C24H45FO5Si and a molecular weight of 460.70 g/mol. Its IUPAC name is [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate.

Molecular Properties

Compound Name[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate
PubChem CID173116703
Molecular FormulaC24H45FO5Si
Molecular Weight460.70 g/mol
Exact Mass460.30
IUPAC Name[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate
SMILESC=CC(CC(C)=CC(C)C(OC)C(CC(C)C(=O)O[Si](C)(C)C(F)CCC)OC)OC
InChIInChI=1S/C24H45FO5Si/c1-11-13-22(25)31(9,10)30-24(26)19(5)16-21(28-7)23(29-8)18(4)14-17(3)15-20(12-2)27-6/h12,14,18-23H,2,11,13,15-16H2,1,3-10H3
InChIKeyDXFOLKHASJJTCR-UHFFFAOYSA-N
XLogP5.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate?
The IUPAC name of [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate (CID 173116703) is [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate.
What is the SMILES notation for [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate?
The canonical SMILES for [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate is C=CC(CC(C)=CC(C)C(OC)C(CC(C)C(=O)O[Si](C)(C)C(F)CCC)OC)OC.
What is the InChIKey of [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate?
The InChIKey is DXFOLKHASJJTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FO5Si/c1-11-13-22(25)31(9,10)30-24(26)19(5)16-21(28-7)23(29-8)18(4)14-17(3)15-20(12-2)27-6/h12,14,18-23H,2,11,13,15-16H2,1,3-10H3.
What are the key properties of [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate?
[1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate has a molecular weight of 460.70 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-fluorobutyl(dimethyl)silyl] 4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienoate is sourced from PubChem (CID 173116703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).