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

C16H27FO2 — CID 22876093

IUPAC5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
SMILESCCCCC1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C16H27FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h8,13-14,16H,2-7,9-12H2,1H3
InChIKeyAVYYVGIFRQFVGX-UHFFFAOYSA-N
MW270.39 g/mol
LogP4.60
Rot. Bonds6

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

5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane (PubChem CID 22876093) has the molecular formula C16H27FO2 and a molecular weight of 270.39 g/mol. Its IUPAC name is 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
PubChem CID22876093
Molecular FormulaC16H27FO2
Molecular Weight270.39 g/mol
Exact Mass270.20
IUPAC Name5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane
SMILESCCCCC1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C16H27FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h8,13-14,16H,2-7,9-12H2,1H3
InChIKeyAVYYVGIFRQFVGX-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Dioxane, 2-(2,4-dimethyl-3-cyclohexen-1-yl)-5-methyl-5-(1-methylpropyl)-
CID 16070752
5-Sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
CID 139415167
1,3-Dioxane, 2-[(1R,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363669
1,3-Dioxane, 2-[(1S,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363673
1,3-Dioxane, 2-[(1S,2R)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363674
1,3-Dioxane, 2-[(1R,2S)-2,4-dimethyl-3-cyclohexen1-yl]-5-methyl-5-(1-methylpropyl)-, cis-
CID 165363675
3-Isopropyl-9-methyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 764102
5-Methyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115171
4-Methyl-2-(2,4,6-trimethyl-3-cyclohexenyl)-1,3-dioxane
CID 3115172
4,4,6-Trimethyl-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxane
CID 3115173
7,9,11-Trimethyl-3-(2-methylpropyl)-2,4-dioxaspiro[5.5]undec-8-ene
CID 3772919
7,9,11-Trimethyl-3-pentyl-2,4-dioxaspiro[5.5]undec-8-ene
CID 3839279

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane (CID 22876093) is 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane is CCCCC1COC(CCC2CC=C(F)CC2)OC1.
What is the InChIKey of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
The InChIKey is AVYYVGIFRQFVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FO2/c1-2-3-4-14-11-18-16(19-12-14)10-7-13-5-8-15(17)9-6-13/h8,13-14,16H,2-7,9-12H2,1H3.
What are the key properties of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane?
5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane has a molecular weight of 270.39 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 22876093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).