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

C17H25F3O4 — CID 20615080

IUPAC[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC1COC(/C=C/C2CCC(OC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C17H25F3O4/c1-2-3-13-10-22-15(23-11-13)9-6-12-4-7-14(8-5-12)24-16(21)17(18,19)20/h6,9,12-15H,2-5,7-8,10-11H2,1H3/b9-6+
InChIKeyKNNUUAVDQGLKMK-RMKNXTFCSA-N
MW350.38 g/mol
LogP4.00
Rot. Bonds5

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

[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 20615080) has the molecular formula C17H25F3O4 and a molecular weight of 350.38 g/mol. Its IUPAC name is [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID20615080
Molecular FormulaC17H25F3O4
Molecular Weight350.38 g/mol
Exact Mass350.17
IUPAC Name[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCC1COC(/C=C/C2CCC(OC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C17H25F3O4/c1-2-3-13-10-22-15(23-11-13)9-6-12-4-7-14(8-5-12)24-16(21)17(18,19)20/h6,9,12-15H,2-5,7-8,10-11H2,1H3/b9-6+
InChIKeyKNNUUAVDQGLKMK-RMKNXTFCSA-N
XLogP4.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.00
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-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615075
[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
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(2R,3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11809557

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate (CID 20615080) is [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate is CCCC1COC(/C=C/C2CCC(OC(=O)C(F)(F)F)CC2)OC1.
What is the InChIKey of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is KNNUUAVDQGLKMK-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H25F3O4/c1-2-3-13-10-22-15(23-11-13)9-6-12-4-7-14(8-5-12)24-16(21)17(18,19)20/h6,9,12-15H,2-5,7-8,10-11H2,1H3/b9-6+.
What are the key properties of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 350.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).