5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane

C16H25FO2 — CID 22876091

IUPAC5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C16H25FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h3-4,8,13-14,16H,2,5-7,9-12H2,1H3/b4-3+
InChIKeyPHMQXNJJSNATNP-ONEGZZNKSA-N
MW268.37 g/mol
LogP4.38
Rot. Bonds5

About 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane

5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane (PubChem CID 22876091) has the molecular formula C16H25FO2 and a molecular weight of 268.37 g/mol. Its IUPAC name is 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
PubChem CID22876091
Molecular FormulaC16H25FO2
Molecular Weight268.37 g/mol
Exact Mass268.18
IUPAC Name5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
SMILESCC/C=C/C1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C16H25FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h3-4,8,13-14,16H,2,5-7,9-12H2,1H3/b4-3+
InChIKeyPHMQXNJJSNATNP-ONEGZZNKSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The IUPAC name of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane (CID 22876091) is 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane is CC/C=C/C1COC(CCC2CC=C(F)CC2)OC1.
What is the InChIKey of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The InChIKey is PHMQXNJJSNATNP-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H25FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h3-4,8,13-14,16H,2,5-7,9-12H2,1H3/b4-3+.
What are the key properties of 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane has a molecular weight of 268.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-1-enyl]-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 22876091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).