(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene

C12H17FO — CID 145145049

IUPAC(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene
SMILESC=C/C(F)=C\C=C(/C)OC/C(C)=C/C
InChIInChI=1S/C12H17FO/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h5-8H,2,9H2,1,3-4H3/b10-5+,11-7+,12-8+
InChIKeyYLFQQTSLUPZIDD-PDQBKZBTSA-N
MW196.26 g/mol
LogP3.91
Rot. Bonds5

About (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene

(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene (PubChem CID 145145049) has the molecular formula C12H17FO and a molecular weight of 196.26 g/mol. Its IUPAC name is (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene
PubChem CID145145049
Molecular FormulaC12H17FO
Molecular Weight196.26 g/mol
Exact Mass196.13
IUPAC Name(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene
SMILESC=C/C(F)=C\C=C(/C)OC/C(C)=C/C
InChIInChI=1S/C12H17FO/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h5-8H,2,9H2,1,3-4H3/b10-5+,11-7+,12-8+
InChIKeyYLFQQTSLUPZIDD-PDQBKZBTSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene?
The IUPAC name of (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene (CID 145145049) is (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene is C=C/C(F)=C\C=C(/C)OC/C(C)=C/C.
What is the InChIKey of (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene?
The InChIKey is YLFQQTSLUPZIDD-PDQBKZBTSA-N. The full InChI is InChI=1S/C12H17FO/c1-5-10(3)9-14-11(4)7-8-12(13)6-2/h5-8H,2,9H2,1,3-4H3/b10-5+,11-7+,12-8+.
What are the key properties of (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene?
(3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene has a molecular weight of 196.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-fluoro-6-[(E)-2-methylbut-2-enoxy]hepta-1,3,5-triene is sourced from PubChem (CID 145145049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).