1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate

C28H37F3O2 — CID 141277621

IUPAC1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate
SMILESC=Cc1ccccc1C(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OC(F)(F)CF
InChIInChI=1S/C28H37F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(27(32)33-28(30,31)23-29)25-21-19-18-20-24(25)4-2/h4-6,8-9,11-12,18-21,26H,2-3,7,10,13-17,22-23H2,1H3/b6-5-,9-8-,12-11-
InChIKeyCMCUGCCXZVXZAA-AGRJPVHOSA-N
MW462.60 g/mol
LogP8.72
Rot. Bonds17

About 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate

1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate (PubChem CID 141277621) has the molecular formula C28H37F3O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate
PubChem CID141277621
Molecular FormulaC28H37F3O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate
SMILESC=Cc1ccccc1C(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OC(F)(F)CF
InChIInChI=1S/C28H37F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(27(32)33-28(30,31)23-29)25-21-19-18-20-24(25)4-2/h4-6,8-9,11-12,18-21,26H,2-3,7,10,13-17,22-23H2,1H3/b6-5-,9-8-,12-11-
InChIKeyCMCUGCCXZVXZAA-AGRJPVHOSA-N
XLogP8.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
1,1,1-trifluorodocosa-13,16,19-trien-2-ol
CID 123994448
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
(3Z,6Z,9Z,26Z,29Z,32Z)-pentatriaconta-3,6,9,26,29,32-hexaen-18-ol
CID 121330977
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 151994242
tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate
CID 67935984
(2-hydroxy-1,2,2-triphenylethyl) (3R,11Z,14Z,17Z)-3-hydroxyicosa-11,14,17-trienoate
CID 118505519
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate?
The IUPAC name of 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate (CID 141277621) is 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate.
What is the SMILES notation for 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate?
The canonical SMILES for 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate is C=Cc1ccccc1C(CCCCCC/C=C\C/C=C\C/C=C\CC)C(=O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate?
The InChIKey is CMCUGCCXZVXZAA-AGRJPVHOSA-N. The full InChI is InChI=1S/C28H37F3O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26(27(32)33-28(30,31)23-29)25-21-19-18-20-24(25)4-2/h4-6,8-9,11-12,18-21,26H,2-3,7,10,13-17,22-23H2,1H3/b6-5-,9-8-,12-11-.
What are the key properties of 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate?
1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate has a molecular weight of 462.60 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate is sourced from PubChem (CID 141277621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).