[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate

C19H29F3O3 — CID 153327415

IUPAC[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCC/C=C/C(=O)/C=C/CCOC(=O)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(23)15-12-13-16-25-18(24)19(20,21)22/h11-12,14-15H,2-10,13,16H2,1H3/b14-11+,15-12+
InChIKeyFOPHVKWVLHCJAY-LCPPQYOVSA-N
MW362.43 g/mol
LogP5.69
Rot. Bonds14

About [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate

[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate (PubChem CID 153327415) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
PubChem CID153327415
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCC/C=C/C(=O)/C=C/CCOC(=O)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(23)15-12-13-16-25-18(24)19(20,21)22/h11-12,14-15H,2-10,13,16H2,1H3/b14-11+,15-12+
InChIKeyFOPHVKWVLHCJAY-LCPPQYOVSA-N
XLogP5.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-dec-4-enyl] 2,2,2-trifluoroacetate
CID 91691240
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
1,1,1-trifluoronon-3-en-2-one
CID 91436978
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
[(Z)-tetradec-9-enyl] 2,2-difluoropropanoate
CID 141495452
[(E)-dec-3-enyl] (E)-dec-5-enoate
CID 172558184
dihexyl 2,2-difluoropropanedioate
CID 154336764
non-2-enoyl fluoride
CID 85320706
[(Z)-dec-3-enyl] propanoate
CID 129170896

Frequently Asked Questions

What is the IUPAC name of [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate (CID 153327415) is [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate is CCCCCCCCCC/C=C/C(=O)/C=C/CCOC(=O)C(F)(F)F.
What is the InChIKey of [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
The InChIKey is FOPHVKWVLHCJAY-LCPPQYOVSA-N. The full InChI is InChI=1S/C19H29F3O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(23)15-12-13-16-25-18(24)19(20,21)22/h11-12,14-15H,2-10,13,16H2,1H3/b14-11+,15-12+.
What are the key properties of [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate?
[(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate has a molecular weight of 362.43 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6E)-5-oxoheptadeca-3,6-dienyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 153327415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).