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

C22H35F3O4 — CID 20615153

IUPAC[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCCC1COC(C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)OC1
InChIInChI=1S/C22H35F3O4/c1-2-3-4-15-13-27-20(28-14-15)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-21(26)22(23,24)25/h15-20H,2-14H2,1H3
InChIKeyPZEUYIPXCXTRMA-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.64
Rot. Bonds6

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

[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 20615153) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID20615153
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate
SMILESCCCCC1COC(C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)OC1
InChIInChI=1S/C22H35F3O4/c1-2-3-4-15-13-27-20(28-14-15)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-21(26)22(23,24)25/h15-20H,2-14H2,1H3
InChIKeyPZEUYIPXCXTRMA-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate (CID 20615153) is [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate is CCCCC1COC(C2CCC(C3CCC(OC(=O)C(F)(F)F)CC3)CC2)OC1.
What is the InChIKey of [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is PZEUYIPXCXTRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-2-3-4-15-13-27-20(28-14-15)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-21(26)22(23,24)25/h15-20H,2-14H2,1H3.
What are the key properties of [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate?
[4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 420.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-butyl-1,3-dioxan-2-yl)cyclohexyl]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).