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

C18H29F3O4 — CID 20615079

IUPAC[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCC1COC(CCC2CCC(COC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C18H29F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyJQRNCGVQYKYXBA-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.47
Rot. Bonds7

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

[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate (PubChem CID 20615079) has the molecular formula C18H29F3O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
PubChem CID20615079
Molecular FormulaC18H29F3O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
SMILESCCCC1COC(CCC2CCC(COC(=O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C18H29F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-16H,2-12H2,1H3
InChIKeyJQRNCGVQYKYXBA-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate (CID 20615079) is [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate is CCCC1COC(CCC2CCC(COC(=O)C(F)(F)F)CC2)OC1.
What is the InChIKey of [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is JQRNCGVQYKYXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-16H,2-12H2,1H3.
What are the key properties of [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate?
[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 366.42 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).