ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate

C21H37F3O3Si — CID 141012783

IUPACethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate
SMILESCCOC(=O)C=CCCCCCC=CC(C)(O[Si](CC)(CC)CC)C(F)(F)F
InChIInChI=1S/C21H37F3O3Si/c1-6-26-19(25)17-15-13-11-10-12-14-16-18-20(5,21(22,23)24)27-28(7-2,8-3)9-4/h15-18H,6-14H2,1-5H3
InChIKeyNGFWACZZSAMUCM-UHFFFAOYSA-N
MW422.60 g/mol
LogP6.96
Rot. Bonds14

About ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate

ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate (PubChem CID 141012783) has the molecular formula C21H37F3O3Si and a molecular weight of 422.60 g/mol. Its IUPAC name is ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate.

Molecular Properties

Compound Nameethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate
PubChem CID141012783
Molecular FormulaC21H37F3O3Si
Molecular Weight422.60 g/mol
Exact Mass422.25
IUPAC Nameethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate
SMILESCCOC(=O)C=CCCCCCC=CC(C)(O[Si](CC)(CC)CC)C(F)(F)F
InChIInChI=1S/C21H37F3O3Si/c1-6-26-19(25)17-15-13-11-10-12-14-16-18-20(5,21(22,23)24)27-28(7-2,8-3)9-4/h15-18H,6-14H2,1-5H3
InChIKeyNGFWACZZSAMUCM-UHFFFAOYSA-N
XLogP6.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 56.96
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate with MolForge

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Related Compounds

(2E,9Z)-12,12,12-Trifluoro-7,7-dimethyl-11-triethylsilanyloxy-11-trifluoromethyl-dodeca-2,9-dienoic acid ethyl ester
CID 11260630
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-6,6,6-trifluorohex-2-enoate
CID 11681414
(E)-tert-Butyl 11-(tert-butyldimethylsilyloxy)-2-undecenoate
CID 24859311
ethyl (2Z,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
CID 23245530
Ethyl 12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienoate
CID 72773553
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxyoct-2-enoate
CID 23642892
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
tert-butyl (E)-6-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 135072980
diethyl (2Z,9Z)-6-[tert-butyl(dimethyl)silyl]oxyundeca-2,9-dienedioate
CID 135073113
2-[2-[Tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoropropyl]-2,3-dihydropyran-6-one
CID 46837223
Ethyl 2-ethylsilyloxy-12,12,12-trifluoro-11-methyldodeca-2,9-dienoate
CID 152018926
tert-butyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11335605

Frequently Asked Questions

What is the IUPAC name of ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate?
The IUPAC name of ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate (CID 141012783) is ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate.
What is the SMILES notation for ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate?
The canonical SMILES for ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate is CCOC(=O)C=CCCCCCC=CC(C)(O[Si](CC)(CC)CC)C(F)(F)F.
What is the InChIKey of ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate?
The InChIKey is NGFWACZZSAMUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F3O3Si/c1-6-26-19(25)17-15-13-11-10-12-14-16-18-20(5,21(22,23)24)27-28(7-2,8-3)9-4/h15-18H,6-14H2,1-5H3.
What are the key properties of ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate?
ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate has a molecular weight of 422.60 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12,12,12-trifluoro-11-methyl-11-triethylsilyloxydodeca-2,9-dienoate is sourced from PubChem (CID 141012783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).