[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate

C15H23F5O3 — CID 59837076

IUPAC[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(F)(F)C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H23F5O3/c1-4-13(2,3)12(22)23-10-7-5-9(6-8-10)14(16,17)11(21)15(18,19)20/h9-11,21H,4-8H2,1-3H3
InChIKeyRKOXMODDQVEKDQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP4.08
Rot. Bonds5

About [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate

[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate (PubChem CID 59837076) has the molecular formula C15H23F5O3 and a molecular weight of 346.34 g/mol. Its IUPAC name is [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
PubChem CID59837076
Molecular FormulaC15H23F5O3
Molecular Weight346.34 g/mol
Exact Mass346.16
IUPAC Name[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCC(C(F)(F)C(O)C(F)(F)F)CC1
InChIInChI=1S/C15H23F5O3/c1-4-13(2,3)12(22)23-10-7-5-9(6-8-10)14(16,17)11(21)15(18,19)20/h9-11,21H,4-8H2,1-3H3
InChIKeyRKOXMODDQVEKDQ-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate (CID 59837076) is [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCC(C(F)(F)C(O)C(F)(F)F)CC1.
What is the InChIKey of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate?
The InChIKey is RKOXMODDQVEKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F5O3/c1-4-13(2,3)12(22)23-10-7-5-9(6-8-10)14(16,17)11(21)15(18,19)20/h9-11,21H,4-8H2,1-3H3.
What are the key properties of [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate?
[4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate has a molecular weight of 346.34 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59837076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).