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

C18H29FO4 — CID 22876807

IUPAC5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C18H29FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h7,13-15,17-18H,2-6,8-12H2,1H3
InChIKeyDYYOLQPRSRXAEI-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.81
Rot. Bonds5

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

5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane (PubChem CID 22876807) has the molecular formula C18H29FO4 and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
PubChem CID22876807
Molecular FormulaC18H29FO4
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1
InChIInChI=1S/C18H29FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h7,13-15,17-18H,2-6,8-12H2,1H3
InChIKeyDYYOLQPRSRXAEI-UHFFFAOYSA-N
XLogP3.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane (CID 22876807) is 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane is CCCCC1COC(C2COC(C3CC=C(F)CC3)OC2)OC1.
What is the InChIKey of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
The InChIKey is DYYOLQPRSRXAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO4/c1-2-3-4-13-9-20-18(21-10-13)15-11-22-17(23-12-15)14-5-7-16(19)8-6-14/h7,13-15,17-18H,2-6,8-12H2,1H3.
What are the key properties of 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane?
5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane has a molecular weight of 328.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[2-(4-fluorocyclohex-3-en-1-yl)-1,3-dioxan-5-yl]-1,3-dioxane is sourced from PubChem (CID 22876807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).