(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene

C9H9F — CID 167021732

IUPAC(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
SMILESC#C/C(C=C)=C\C(F)=C/C
InChIInChI=1S/C9H9F/c1-4-8(5-2)7-9(10)6-3/h1,5-7H,2H2,3H3/b8-7+,9-6+
InChIKeyZIPQVKNCADYRDC-KHHFIZIMSA-N
MW136.17 g/mol
LogP2.61
Rot. Bonds2

About (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene

(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene (PubChem CID 167021732) has the molecular formula C9H9F and a molecular weight of 136.17 g/mol. Its IUPAC name is (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
PubChem CID167021732
Molecular FormulaC9H9F
Molecular Weight136.17 g/mol
Exact Mass136.07
IUPAC Name(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene
SMILESC#C/C(C=C)=C\C(F)=C/C
InChIInChI=1S/C9H9F/c1-4-8(5-2)7-9(10)6-3/h1,5-7H,2H2,3H3/b8-7+,9-6+
InChIKeyZIPQVKNCADYRDC-KHHFIZIMSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene (CID 167021732) is (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene is C#C/C(C=C)=C\C(F)=C/C.
What is the InChIKey of (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene?
The InChIKey is ZIPQVKNCADYRDC-KHHFIZIMSA-N. The full InChI is InChI=1S/C9H9F/c1-4-8(5-2)7-9(10)6-3/h1,5-7H,2H2,3H3/b8-7+,9-6+.
What are the key properties of (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene?
(3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene has a molecular weight of 136.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-ethynyl-5-fluorohepta-1,3,5-triene is sourced from PubChem (CID 167021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).