(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene

C8H13FO2 — CID 90061486

IUPAC(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene
SMILESC=C(OCCF)/C(=C\C)OC
InChIInChI=1S/C8H13FO2/c1-4-8(10-3)7(2)11-6-5-9/h4H,2,5-6H2,1,3H3/b8-4+
InChIKeyJMBPZRLCKRSEAC-XBXARRHUSA-N
MW160.19 g/mol
LogP2.04
Rot. Bonds5

About (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene

(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene (PubChem CID 90061486) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene.

Molecular Properties

Compound Name(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene
PubChem CID90061486
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Name(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene
SMILESC=C(OCCF)/C(=C\C)OC
InChIInChI=1S/C8H13FO2/c1-4-8(10-3)7(2)11-6-5-9/h4H,2,5-6H2,1,3H3/b8-4+
InChIKeyJMBPZRLCKRSEAC-XBXARRHUSA-N
XLogP2.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 52.04
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)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene?
The IUPAC name of (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene (CID 90061486) is (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene.
What is the SMILES notation for (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene?
The canonical SMILES for (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene is C=C(OCCF)/C(=C\C)OC.
What is the InChIKey of (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene?
The InChIKey is JMBPZRLCKRSEAC-XBXARRHUSA-N. The full InChI is InChI=1S/C8H13FO2/c1-4-8(10-3)7(2)11-6-5-9/h4H,2,5-6H2,1,3H3/b8-4+.
What are the key properties of (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene?
(3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene has a molecular weight of 160.19 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(2-fluoroethoxy)-3-methoxypenta-1,3-diene is sourced from PubChem (CID 90061486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).