3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene

C11H15FO — CID 123452704

IUPAC3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene
SMILESC=CC(=CC=C(C)F)OC(C)=CC
InChIInChI=1S/C11H15FO/c1-5-10(4)13-11(6-2)8-7-9(3)12/h5-8H,2H2,1,3-4H3
InChIKeyHJGYJDMOXZVFPT-UHFFFAOYSA-N
MW182.24 g/mol
LogP3.87
Rot. Bonds4

About 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene

3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene (PubChem CID 123452704) has the molecular formula C11H15FO and a molecular weight of 182.24 g/mol. Its IUPAC name is 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene.

Molecular Properties

Compound Name3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene
PubChem CID123452704
Molecular FormulaC11H15FO
Molecular Weight182.24 g/mol
Exact Mass182.11
IUPAC Name3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene
SMILESC=CC(=CC=C(C)F)OC(C)=CC
InChIInChI=1S/C11H15FO/c1-5-10(4)13-11(6-2)8-7-9(3)12/h5-8H,2H2,1,3-4H3
InChIKeyHJGYJDMOXZVFPT-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene?
The IUPAC name of 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene (CID 123452704) is 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene.
What is the SMILES notation for 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene?
The canonical SMILES for 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene is C=CC(=CC=C(C)F)OC(C)=CC.
What is the InChIKey of 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene?
The InChIKey is HJGYJDMOXZVFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO/c1-5-10(4)13-11(6-2)8-7-9(3)12/h5-8H,2H2,1,3-4H3.
What are the key properties of 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene?
3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene has a molecular weight of 182.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-en-2-yloxy-6-fluorohepta-1,3,5-triene is sourced from PubChem (CID 123452704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).