(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene

C13H19F3O — CID 144915865

IUPAC(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCCC(F)(F)F
InChIInChI=1S/C13H19F3O/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16/h3-4,8-9H,1,5-7,10-11H2,2H3/b9-4-,12-8+
InChIKeyKAZAHPRRGWYFLL-FIOFKEMQSA-N
MW248.29 g/mol
LogP4.77
Rot. Bonds8

About (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene

(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene (PubChem CID 144915865) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
PubChem CID144915865
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCCC(F)(F)F
InChIInChI=1S/C13H19F3O/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16/h3-4,8-9H,1,5-7,10-11H2,2H3/b9-4-,12-8+
InChIKeyKAZAHPRRGWYFLL-FIOFKEMQSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene (CID 144915865) is (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene is C=C/C=C(\C=C/C)OCCCCCC(F)(F)F.
What is the InChIKey of (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The InChIKey is KAZAHPRRGWYFLL-FIOFKEMQSA-N. The full InChI is InChI=1S/C13H19F3O/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16/h3-4,8-9H,1,5-7,10-11H2,2H3/b9-4-,12-8+.
What are the key properties of (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene has a molecular weight of 248.29 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene is sourced from PubChem (CID 144915865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).