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

C19H29F3O4 — CID 22378546

IUPAC5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(C3CC=C(C(F)(F)F)CC3)OC2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-13-9-23-18(24-10-13)15-11-25-17(26-12-15)14-5-7-16(8-6-14)19(20,21)22/h7,13-15,17-18H,2-6,8-12H2,1H3
InChIKeyQFBDBGXQWDFSSQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.44
Rot. Bonds5

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

5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane (PubChem CID 22378546) has the molecular formula C19H29F3O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane
PubChem CID22378546
Molecular FormulaC19H29F3O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane
SMILESCCCCC1COC(C2COC(C3CC=C(C(F)(F)F)CC3)OC2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-13-9-23-18(24-10-13)15-11-25-17(26-12-15)14-5-7-16(8-6-14)19(20,21)22/h7,13-15,17-18H,2-6,8-12H2,1H3
InChIKeyQFBDBGXQWDFSSQ-UHFFFAOYSA-N
XLogP4.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane (CID 22378546) is 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane is CCCCC1COC(C2COC(C3CC=C(C(F)(F)F)CC3)OC2)OC1.
What is the InChIKey of 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane?
The InChIKey is QFBDBGXQWDFSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O4/c1-2-3-4-13-9-23-18(24-10-13)15-11-25-17(26-12-15)14-5-7-16(8-6-14)19(20,21)22/h7,13-15,17-18H,2-6,8-12H2,1H3.
What are the key properties of 5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane?
5-butyl-2-[2-[4-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane has a molecular weight of 378.43 g/mol, XLogP of 4.44, 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-(trifluoromethyl)cyclohex-3-en-1-yl]-1,3-dioxan-5-yl]-1,3-dioxane is sourced from PubChem (CID 22378546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).