ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate

C22H35FO2 — CID 11100217

IUPACethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate
SMILESC=C(C)CC/C=C(\C)CC/C=C(\F)CC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C22H35FO2/c1-6-25-22(24)17-16-20(5)13-9-15-21(23)14-8-12-19(4)11-7-10-18(2)3/h11,13-14H,2,6-10,12,15-17H2,1,3-5H3/b19-11+,20-13+,21-14-
InChIKeyYODOLLDQODOQBA-GIZONNAJSA-N
MW350.52 g/mol
LogP6.99
Rot. Bonds13

About ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate

ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate (PubChem CID 11100217) has the molecular formula C22H35FO2 and a molecular weight of 350.52 g/mol. Its IUPAC name is ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate.

Molecular Properties

Compound Nameethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate
PubChem CID11100217
Molecular FormulaC22H35FO2
Molecular Weight350.52 g/mol
Exact Mass350.26
IUPAC Nameethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate
SMILESC=C(C)CC/C=C(\C)CC/C=C(\F)CC/C=C(\C)CCC(=O)OCC
InChIInChI=1S/C22H35FO2/c1-6-25-22(24)17-16-20(5)13-9-15-21(23)14-8-12-19(4)11-7-10-18(2)3/h11,13-14H,2,6-10,12,15-17H2,1,3-5H3/b19-11+,20-13+,21-14-
InChIKeyYODOLLDQODOQBA-GIZONNAJSA-N
XLogP6.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Icosapent Ethyl
CID 9831415
Ethyl arachidonate
CID 5367369
Lovaza
CID 9831414
Icosapent methyl
CID 6421261
5,8,11,14,17-Eicosapentaenoic acid, ethyl ester
CID 5353613
methyl (5Z,8Z,11Z,14Z,17Z,20Z)-tricosa-5,8,11,14,17,20-hexaenoate
CID 44390820
(5Z,8Z,11Z,14Z,17Z)-Methyl icosa-5,8,11,14,17-pentaenoate
CID 556416
Npc288166
CID 5367433
4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, methyl ester, (4E,8E)-
CID 11119425
(5Z,8Z,11Z,14Z)-Ethyl icosa-5,8,11,14-tetraenoate
CID 15737
5,8,11,14-Eicosatetraenoic acid, ethyl ester, (5Z,8Z,11Z,14Z)-
CID 6386842
Pinolenic Acid ethyl ester
CID 35027734

Frequently Asked Questions

What is the IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate?
The IUPAC name of ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate (CID 11100217) is ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate.
What is the SMILES notation for ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate?
The canonical SMILES for ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate is C=C(C)CC/C=C(\C)CC/C=C(\F)CC/C=C(\C)CCC(=O)OCC.
What is the InChIKey of ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate?
The InChIKey is YODOLLDQODOQBA-GIZONNAJSA-N. The full InChI is InChI=1S/C22H35FO2/c1-6-25-22(24)17-16-20(5)13-9-15-21(23)14-8-12-19(4)11-7-10-18(2)3/h11,13-14H,2,6-10,12,15-17H2,1,3-5H3/b19-11+,20-13+,21-14-.
What are the key properties of ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate?
ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate has a molecular weight of 350.52 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E,8Z,12E)-8-fluoro-4,12,16-trimethylheptadeca-4,8,12,16-tetraenoate is sourced from PubChem (CID 11100217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).