[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate

C19H29F3O4 — CID 20615075

IUPAC[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCCC1COC(/C=C/C2CCC(COC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-16-12-24-17(25-13-16)10-9-14-5-7-15(8-6-14)11-26-18(23)19(20,21)22/h9-10,14-17H,2-8,11-13H2,1H3/b10-9+
InChIKeyITEALZMXRBFYGD-MDZDMXLPSA-N
MW378.43 g/mol
LogP4.63
Rot. Bonds7

About [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate

[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate (PubChem CID 20615075) has the molecular formula C19H29F3O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
PubChem CID20615075
Molecular FormulaC19H29F3O4
Molecular Weight378.43 g/mol
Exact Mass378.20
IUPAC Name[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCCC1COC(/C=C/C2CCC(COC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C19H29F3O4/c1-2-3-4-16-12-24-17(25-13-16)10-9-14-5-7-15(8-6-14)11-26-18(23)19(20,21)22/h9-10,14-17H,2-8,11-13H2,1H3/b10-9+
InChIKeyITEALZMXRBFYGD-MDZDMXLPSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 20599554
2-[(E)-but-1-enyl]-5-[4-(2,2-difluoroethenyl)cyclohexyl]-1,3-dioxane
CID 20599750
2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
CID 20599752
5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(1E,5E)-hepta-1,5-dienyl]-1,3-dioxane
CID 20599917
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 20615080
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
CID 20615081
[4-[2-(5-Butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 73686003
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 73686004
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
CID 73686005
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-pent-3-enyl-1,3-dioxane
CID 73690057
2-But-1-enyl-5-[4-(2,2-difluoroethenyl)cyclohexyl]-1,3-dioxane
CID 73690104
2-But-1-enyl-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
CID 73690106

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate (CID 20615075) is [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate is CCCCC1COC(/C=C/C2CCC(COC(=O)C(F)(F)F)CC2)OC1.
What is the InChIKey of [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is ITEALZMXRBFYGD-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H29F3O4/c1-2-3-4-16-12-24-17(25-13-16)10-9-14-5-7-15(8-6-14)11-26-18(23)19(20,21)22/h9-10,14-17H,2-8,11-13H2,1H3/b10-9+.
What are the key properties of [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 378.43 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).