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

C17H27FO2 — CID 22876095

IUPAC2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C17H27FO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h4-5,9,14-15,17H,2-3,6-8,10-13H2,1H3/b5-4+
InChIKeyZYRSWEGCNBZQFS-SNAWJCMRSA-N
MW282.40 g/mol
LogP4.77
Rot. Bonds6

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

2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 22876095) has the molecular formula C17H27FO2 and a molecular weight of 282.40 g/mol. Its IUPAC name is 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
PubChem CID22876095
Molecular FormulaC17H27FO2
Molecular Weight282.40 g/mol
Exact Mass282.20
IUPAC Name2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1COC(CCC2CC=C(F)CC2)OC1
InChIInChI=1S/C17H27FO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h4-5,9,14-15,17H,2-3,6-8,10-13H2,1H3/b5-4+
InChIKeyZYRSWEGCNBZQFS-SNAWJCMRSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Cyclohexenyl)-2,4-dioxaspiro(5.5)undec-8-ene
CID 15756
5-Sec-butyl-2-(4,6-dimethylcyclohex-3-en-1-yl)-5-methyl-1,3-dioxane
CID 139415167
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
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599482
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599486
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
CID 20599553
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 20599554
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599576
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599685
2-(4,4-difluorobut-3-enyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
CID 20599713
5-(2,2-difluoroethenyl)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-dioxane
CID 20599863

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane (CID 22876095) is 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1COC(CCC2CC=C(F)CC2)OC1.
What is the InChIKey of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
The InChIKey is ZYRSWEGCNBZQFS-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H27FO2/c1-2-3-4-5-15-12-19-17(20-13-15)11-8-14-6-9-16(18)10-7-14/h4-5,9,14-15,17H,2-3,6-8,10-13H2,1H3/b5-4+.
What are the key properties of 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane?
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 282.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 22876095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).