[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate

C22H37F3O2 — CID 19026604

IUPAC[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C22H37F3O2/c1-2-3-12-21(26)27-20(22(23,24)25)11-7-8-17-13-15-19(16-14-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3
InChIKeyXOULTDSIAZLPPI-UHFFFAOYSA-N
MW390.53 g/mol
LogP7.21
Rot. Bonds9

About [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate

[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate (PubChem CID 19026604) has the molecular formula C22H37F3O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate.

Molecular Properties

Compound Name[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate
PubChem CID19026604
Molecular FormulaC22H37F3O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C22H37F3O2/c1-2-3-12-21(26)27-20(22(23,24)25)11-7-8-17-13-15-19(16-14-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3
InChIKeyXOULTDSIAZLPPI-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate?
The IUPAC name of [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate (CID 19026604) is [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate.
What is the SMILES notation for [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate?
The canonical SMILES for [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate is CCCCC(=O)OC(CCCC1CCC(C2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate?
The InChIKey is XOULTDSIAZLPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O2/c1-2-3-12-21(26)27-20(22(23,24)25)11-7-8-17-13-15-19(16-14-17)18-9-5-4-6-10-18/h17-20H,2-16H2,1H3.
What are the key properties of [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate?
[5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate has a molecular weight of 390.53 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-cyclohexylcyclohexyl)-1,1,1-trifluoropentan-2-yl] pentanoate is sourced from PubChem (CID 19026604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).