2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

C19H31FO4 — CID 22876834

IUPAC2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C19H31FO4/c1-2-3-4-5-14-10-21-19(22-11-14)16-12-23-18(24-13-16)15-6-8-17(20)9-7-15/h8,14-16,18-19H,2-7,9-13H2,1H3
InChIKeyKIPCKGJKUWZRLL-UHFFFAOYSA-N
MW342.45 g/mol
LogP4.20
Rot. Bonds6

About 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane

2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 22876834) has the molecular formula C19H31FO4 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID22876834
Molecular FormulaC19H31FO4
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C19H31FO4/c1-2-3-4-5-14-10-21-19(22-11-14)16-12-23-18(24-13-16)15-6-8-17(20)9-7-15/h8,14-16,18-19H,2-7,9-13H2,1H3
InChIKeyKIPCKGJKUWZRLL-UHFFFAOYSA-N
XLogP4.20
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341454
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 22876109
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398
2-[2-(4-chloro-3-fluorophenyl)ethyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22876825
2-[4-[4-(3,3-difluoroprop-2-enyl)phenyl]phenyl]-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599505
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]methoxymethyl]cyclohexene
CID 139803732
2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 22876834) is 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is KIPCKGJKUWZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FO4/c1-2-3-4-5-14-10-21-19(22-11-14)16-12-23-18(24-13-16)15-6-8-17(20)9-7-15/h8,14-16,18-19H,2-7,9-13H2,1H3.
What are the key properties of 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 342.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohex-3-en-1-yl)-5-(5-pentyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 22876834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).