4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

C30H46F6O7 — CID 91517774

IUPAC4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24F6O3.C13H22O4/c1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h9-12,25H,4-8H2,1-3H3;9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVAEMIQCXCWZNJL-UHFFFAOYSA-N
MW632.68 g/mol
LogP7.24
Rot. Bonds9

About 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate

4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (PubChem CID 91517774) has the molecular formula C30H46F6O7 and a molecular weight of 632.68 g/mol. Its IUPAC name is 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
PubChem CID91517774
Molecular FormulaC30H46F6O7
Molecular Weight632.68 g/mol
Exact Mass632.31
IUPAC Name4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H24F6O3.C13H22O4/c1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h9-12,25H,4-8H2,1-3H3;9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyVAEMIQCXCWZNJL-UHFFFAOYSA-N
XLogP7.24
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The IUPAC name of 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate (CID 91517774) is 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate.
What is the SMILES notation for 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The canonical SMILES for 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
The InChIKey is VAEMIQCXCWZNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O3.C13H22O4/c1-4-14(2,3)13(24)26-12-7-9-5-10(12)6-11(9)8-15(25,16(18,19)20)17(21,22)23;1-4-13(2,3)12(16)17-10-7-5-9(6-8-10)11(14)15/h9-12,25H,4-8H2,1-3H3;9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate?
4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate has a molecular weight of 632.68 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylbutanoyloxy)cyclohexane-1-carboxylic acid;[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91517774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).