ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate

C16H23F3O2 — CID 135008239

IUPACethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
SMILESCCOC(=O)/C=C(\C/C=C(\C)CCC=C(C)C)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-5-21-15(20)11-14(16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+
InChIKeyYIQRHPWRDGGWDM-IJFRVEDASA-N
MW304.35 g/mol
LogP5.12
Rot. Bonds7

About ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate

ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate (PubChem CID 135008239) has the molecular formula C16H23F3O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
PubChem CID135008239
Molecular FormulaC16H23F3O2
Molecular Weight304.35 g/mol
Exact Mass304.17
IUPAC Nameethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
SMILESCCOC(=O)/C=C(\C/C=C(\C)CCC=C(C)C)C(F)(F)F
InChIInChI=1S/C16H23F3O2/c1-5-21-15(20)11-14(16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+
InChIKeyYIQRHPWRDGGWDM-IJFRVEDASA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (2Z,6Z,10E)-7,11,15-trimethyl-3-(trifluoromethylsulfonyloxy)hexadeca-2,6,10,14-tetraenoate
CID 101116690
ethyl (2Z,6E)-7,11-dimethyl-3-propan-2-yldodeca-2,6,10-trienoate
CID 177396997
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl (2E)-3,8-dimethylnona-2,7-dienoate
CID 129216296
ethyl (2E,5E)-6,10-dimethylundeca-2,5,9-trienoate
CID 10847442
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
1,1,1-trifluoro-6,10-dimethylundeca-5,9-dien-2-one
CID 72726260
ethyl 5,9,13-trimethyltetradeca-2,4,8,12-tetraenoate
CID 54454310

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate?
The IUPAC name of ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate (CID 135008239) is ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate.
What is the SMILES notation for ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate?
The canonical SMILES for ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate is CCOC(=O)/C=C(\C/C=C(\C)CCC=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate?
The InChIKey is YIQRHPWRDGGWDM-IJFRVEDASA-N. The full InChI is InChI=1S/C16H23F3O2/c1-5-21-15(20)11-14(16(17,18)19)10-9-13(4)8-6-7-12(2)3/h7,9,11H,5-6,8,10H2,1-4H3/b13-9+,14-11+.
What are the key properties of ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate?
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate has a molecular weight of 304.35 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate is sourced from PubChem (CID 135008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).