4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane

C13H19FO2 — CID 89180900

IUPAC4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane
SMILESC=C/C(F)=C(\C=C/CC)OC1CCOCC1
InChIInChI=1S/C13H19FO2/c1-3-5-6-13(12(14)4-2)16-11-7-9-15-10-8-11/h4-6,11H,2-3,7-10H2,1H3/b6-5-,13-12-
InChIKeyXPRJMLJDNJPAQM-JKHKTYJBSA-N
MW226.29 g/mol
LogP3.52
Rot. Bonds5

About 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane

4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane (PubChem CID 89180900) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane.

Molecular Properties

Compound Name4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane
PubChem CID89180900
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane
SMILESC=C/C(F)=C(\C=C/CC)OC1CCOCC1
InChIInChI=1S/C13H19FO2/c1-3-5-6-13(12(14)4-2)16-11-7-9-15-10-8-11/h4-6,11H,2-3,7-10H2,1H3/b6-5-,13-12-
InChIKeyXPRJMLJDNJPAQM-JKHKTYJBSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane?
The IUPAC name of 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane (CID 89180900) is 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane.
What is the SMILES notation for 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane?
The canonical SMILES for 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane is C=C/C(F)=C(\C=C/CC)OC1CCOCC1.
What is the InChIKey of 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane?
The InChIKey is XPRJMLJDNJPAQM-JKHKTYJBSA-N. The full InChI is InChI=1S/C13H19FO2/c1-3-5-6-13(12(14)4-2)16-11-7-9-15-10-8-11/h4-6,11H,2-3,7-10H2,1H3/b6-5-,13-12-.
What are the key properties of 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane?
4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane has a molecular weight of 226.29 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5Z)-3-fluoroocta-1,3,5-trien-4-yl]oxyoxane is sourced from PubChem (CID 89180900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).