2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene

C9H13FO — CID 123750418

IUPAC2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene
SMILESC=C(C)C=CC(=C)OC(C)F
InChIInChI=1S/C9H13FO/c1-7(2)5-6-8(3)11-9(4)10/h5-6,9H,1,3H2,2,4H3
InChIKeyYQKBXIYALQKLEG-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.96
Rot. Bonds4

About 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene

2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene (PubChem CID 123750418) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene
PubChem CID123750418
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene
SMILESC=C(C)C=CC(=C)OC(C)F
InChIInChI=1S/C9H13FO/c1-7(2)5-6-8(3)11-9(4)10/h5-6,9H,1,3H2,2,4H3
InChIKeyYQKBXIYALQKLEG-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.96
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 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene?
The IUPAC name of 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene (CID 123750418) is 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene.
What is the SMILES notation for 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene?
The canonical SMILES for 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene is C=C(C)C=CC(=C)OC(C)F.
What is the InChIKey of 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene?
The InChIKey is YQKBXIYALQKLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-7(2)5-6-8(3)11-9(4)10/h5-6,9H,1,3H2,2,4H3.
What are the key properties of 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene?
2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene has a molecular weight of 156.20 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroethoxy)-5-methylhexa-1,3,5-triene is sourced from PubChem (CID 123750418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).