(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene

C12H19FO — CID 134376350

IUPAC(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)OCCF)C(C)C
InChIInChI=1S/C12H19FO/c1-5-12(10(2)3)7-6-11(4)14-9-8-13/h5-7,10H,1,8-9H2,2-4H3/b11-6+,12-7+
InChIKeyUYKBKPKVPFXEIA-GNXRPPCSSA-N
MW198.28 g/mol
LogP3.64
Rot. Bonds6

About (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene

(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene (PubChem CID 134376350) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
PubChem CID134376350
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene
SMILESC=C/C(=C\C=C(/C)OCCF)C(C)C
InChIInChI=1S/C12H19FO/c1-5-12(10(2)3)7-6-11(4)14-9-8-13/h5-7,10H,1,8-9H2,2-4H3/b11-6+,12-7+
InChIKeyUYKBKPKVPFXEIA-GNXRPPCSSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.64
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 (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene (CID 134376350) is (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene is C=C/C(=C\C=C(/C)OCCF)C(C)C.
What is the InChIKey of (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene?
The InChIKey is UYKBKPKVPFXEIA-GNXRPPCSSA-N. The full InChI is InChI=1S/C12H19FO/c1-5-12(10(2)3)7-6-11(4)14-9-8-13/h5-7,10H,1,8-9H2,2-4H3/b11-6+,12-7+.
What are the key properties of (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene?
(3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene has a molecular weight of 198.28 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-(2-fluoroethoxy)-3-propan-2-ylhepta-1,3,5-triene is sourced from PubChem (CID 134376350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).