(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene

C9H13FO2 — CID 143235152

IUPAC(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene
SMILESC=C(C/C=C(/F)C(=C)OC)OC
InChIInChI=1S/C9H13FO2/c1-7(11-3)5-6-9(10)8(2)12-4/h6H,1-2,5H2,3-4H3/b9-6+
InChIKeyZDQPQXQILXEFBR-RMKNXTFCSA-N
MW172.20 g/mol
LogP2.55
Rot. Bonds5

About (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene

(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene (PubChem CID 143235152) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene.

Molecular Properties

Compound Name(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene
PubChem CID143235152
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene
SMILESC=C(C/C=C(/F)C(=C)OC)OC
InChIInChI=1S/C9H13FO2/c1-7(11-3)5-6-9(10)8(2)12-4/h6H,1-2,5H2,3-4H3/b9-6+
InChIKeyZDQPQXQILXEFBR-RMKNXTFCSA-N
XLogP2.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.55
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 (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene?
The IUPAC name of (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene (CID 143235152) is (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene.
What is the SMILES notation for (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene?
The canonical SMILES for (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene is C=C(C/C=C(/F)C(=C)OC)OC.
What is the InChIKey of (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene?
The InChIKey is ZDQPQXQILXEFBR-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H13FO2/c1-7(11-3)5-6-9(10)8(2)12-4/h6H,1-2,5H2,3-4H3/b9-6+.
What are the key properties of (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene?
(3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene has a molecular weight of 172.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-2,6-dimethoxyhepta-1,3,6-triene is sourced from PubChem (CID 143235152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).