(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene

C14H23FO — CID 129294608

IUPAC(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene
SMILESC=C/C(F)=C\C(=C/C)OC(CCC)CCC
InChIInChI=1S/C14H23FO/c1-5-9-14(10-6-2)16-13(8-4)11-12(15)7-3/h7-8,11,14H,3,5-6,9-10H2,1-2,4H3/b12-11+,13-8+
InChIKeyCYQXYNWDNNFUOG-FYXALXGLSA-N
MW226.34 g/mol
LogP4.91
Rot. Bonds8

About (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene

(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene (PubChem CID 129294608) has the molecular formula C14H23FO and a molecular weight of 226.34 g/mol. Its IUPAC name is (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene
PubChem CID129294608
Molecular FormulaC14H23FO
Molecular Weight226.34 g/mol
Exact Mass226.17
IUPAC Name(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene
SMILESC=C/C(F)=C\C(=C/C)OC(CCC)CCC
InChIInChI=1S/C14H23FO/c1-5-9-14(10-6-2)16-13(8-4)11-12(15)7-3/h7-8,11,14H,3,5-6,9-10H2,1-2,4H3/b12-11+,13-8+
InChIKeyCYQXYNWDNNFUOG-FYXALXGLSA-N
XLogP4.91
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 ≤ 54.91
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 (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene (CID 129294608) is (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene is C=C/C(F)=C\C(=C/C)OC(CCC)CCC.
What is the InChIKey of (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene?
The InChIKey is CYQXYNWDNNFUOG-FYXALXGLSA-N. The full InChI is InChI=1S/C14H23FO/c1-5-9-14(10-6-2)16-13(8-4)11-12(15)7-3/h7-8,11,14H,3,5-6,9-10H2,1-2,4H3/b12-11+,13-8+.
What are the key properties of (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene?
(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene has a molecular weight of 226.34 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene is sourced from PubChem (CID 129294608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).