(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene

C26H31F3O — CID 143772508

IUPAC(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene
SMILESC=CCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COCC
InChIInChI=1S/C26H31F3O/c1-10-12-19(5)25(28)26(29)23(9)18(4)14-13-17(3)22(8)24(27)15-20(6)21(7)16-30-11-2/h10,13-15,21H,1,3-6,8-9,11-12,16H2,2,7H3/b14-13-,24-15+,26-25-
InChIKeyFKGCZYZOWMEOQJ-KQDHSHKUSA-N
MW416.53 g/mol
LogP8.13
Rot. Bonds14

About (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene

(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene (PubChem CID 143772508) has the molecular formula C26H31F3O and a molecular weight of 416.53 g/mol. Its IUPAC name is (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene.

Molecular Properties

Compound Name(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene
PubChem CID143772508
Molecular FormulaC26H31F3O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene
SMILESC=CCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COCC
InChIInChI=1S/C26H31F3O/c1-10-12-19(5)25(28)26(29)23(9)18(4)14-13-17(3)22(8)24(27)15-20(6)21(7)16-30-11-2/h10,13-15,21H,1,3-6,8-9,11-12,16H2,2,7H3/b14-13-,24-15+,26-25-
InChIKeyFKGCZYZOWMEOQJ-KQDHSHKUSA-N
XLogP8.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene?
The IUPAC name of (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene (CID 143772508) is (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene.
What is the SMILES notation for (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene?
The canonical SMILES for (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene is C=CCC(=C)/C(F)=C(/F)C(=C)C(=C)/C=C\C(=C)C(=C)/C(F)=C\C(=C)C(C)COCC.
What is the InChIKey of (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene?
The InChIKey is FKGCZYZOWMEOQJ-KQDHSHKUSA-N. The full InChI is InChI=1S/C26H31F3O/c1-10-12-19(5)25(28)26(29)23(9)18(4)14-13-17(3)22(8)24(27)15-20(6)21(7)16-30-11-2/h10,13-15,21H,1,3-6,8-9,11-12,16H2,2,7H3/b14-13-,24-15+,26-25-.
What are the key properties of (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene?
(5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene has a molecular weight of 416.53 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,13E)-17-ethoxy-5,6,13-trifluoro-16-methyl-4,7,8,11,12,15-hexamethylideneheptadeca-1,5,9,13-tetraene is sourced from PubChem (CID 143772508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).