3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene

C14H23FO — CID 91332862

IUPAC3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene
SMILESC=CC(=CC=CC(C)C)OCC(F)CCC
InChIInChI=1S/C14H23FO/c1-5-8-13(15)11-16-14(6-2)10-7-9-12(3)4/h6-7,9-10,12-13H,2,5,8,11H2,1,3-4H3
InChIKeyVPLFHIDBQHNPCU-UHFFFAOYSA-N
MW226.34 g/mol
LogP4.42
Rot. Bonds8

About 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene

3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene (PubChem CID 91332862) has the molecular formula C14H23FO and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene.

Molecular Properties

Compound Name3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene
PubChem CID91332862
Molecular FormulaC14H23FO
Molecular Weight226.34 g/mol
Exact Mass226.17
IUPAC Name3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene
SMILESC=CC(=CC=CC(C)C)OCC(F)CCC
InChIInChI=1S/C14H23FO/c1-5-8-13(15)11-16-14(6-2)10-7-9-12(3)4/h6-7,9-10,12-13H,2,5,8,11H2,1,3-4H3
InChIKeyVPLFHIDBQHNPCU-UHFFFAOYSA-N
XLogP4.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 54.42
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'}

Analyze 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene?
The IUPAC name of 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene (CID 91332862) is 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene.
What is the SMILES notation for 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene?
The canonical SMILES for 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene is C=CC(=CC=CC(C)C)OCC(F)CCC.
What is the InChIKey of 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene?
The InChIKey is VPLFHIDBQHNPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO/c1-5-8-13(15)11-16-14(6-2)10-7-9-12(3)4/h6-7,9-10,12-13H,2,5,8,11H2,1,3-4H3.
What are the key properties of 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene?
3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene has a molecular weight of 226.34 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoropentoxy)-7-methylocta-1,3,5-triene is sourced from PubChem (CID 91332862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).