(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene

C8H11FO — CID 142559833

IUPAC(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)F)COC
InChIInChI=1S/C8H11FO/c1-4-8(6-10-3)5-7(2)9/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeyQCHSSZXIYZECQR-VMPITWQZSA-N
MW142.17 g/mol
LogP2.23
Rot. Bonds4

About (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene

(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene (PubChem CID 142559833) has the molecular formula C8H11FO and a molecular weight of 142.17 g/mol. Its IUPAC name is (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene
PubChem CID142559833
Molecular FormulaC8H11FO
Molecular Weight142.17 g/mol
Exact Mass142.08
IUPAC Name(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C(=C\C(=C)F)COC
InChIInChI=1S/C8H11FO/c1-4-8(6-10-3)5-7(2)9/h4-5H,1-2,6H2,3H3/b8-5+
InChIKeyQCHSSZXIYZECQR-VMPITWQZSA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.17
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene?
The IUPAC name of (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene (CID 142559833) is (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene is C=C/C(=C\C(=C)F)COC.
What is the InChIKey of (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene?
The InChIKey is QCHSSZXIYZECQR-VMPITWQZSA-N. The full InChI is InChI=1S/C8H11FO/c1-4-8(6-10-3)5-7(2)9/h4-5H,1-2,6H2,3H3/b8-5+.
What are the key properties of (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene?
(3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene has a molecular weight of 142.17 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-fluoro-4-(methoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 142559833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).