bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

C24H36F6O5 — CID 91459939

IUPACbicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESC1CC2CCC1C2.COC(=O)C1CC2CC1C(C)C2C.COC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18O2.C7H12.C6H6F6O3/c1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-2-7-4-3-6(1)5-7;1-15-3(13)2-4(14,5(7,8)9)6(10,11)12/h6-10H,4-5H2,1-3H3;6-7H,1-5H2;14H,2H2,1H3
InChIKeyUTNYFAFYGBGDJM-UHFFFAOYSA-N
MW518.54 g/mol
LogP5.69
Rot. Bonds3

About bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate

bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (PubChem CID 91459939) has the molecular formula C24H36F6O5 and a molecular weight of 518.54 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namebicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
PubChem CID91459939
Molecular FormulaC24H36F6O5
Molecular Weight518.54 g/mol
Exact Mass518.25
IUPAC Namebicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
SMILESC1CC2CCC1C2.COC(=O)C1CC2CC1C(C)C2C.COC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H18O2.C7H12.C6H6F6O3/c1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-2-7-4-3-6(1)5-7;1-15-3(13)2-4(14,5(7,8)9)6(10,11)12/h6-10H,4-5H2,1-3H3;6-7H,1-5H2;14H,2H2,1H3
InChIKeyUTNYFAFYGBGDJM-UHFFFAOYSA-N
XLogP5.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The IUPAC name of bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate (CID 91459939) is bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate.
What is the SMILES notation for bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The canonical SMILES for bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is C1CC2CCC1C2.COC(=O)C1CC2CC1C(C)C2C.COC(=O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
The InChIKey is UTNYFAFYGBGDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2.C7H12.C6H6F6O3/c1-6-7(2)9-4-8(6)5-10(9)11(12)13-3;1-2-7-4-3-6(1)5-7;1-15-3(13)2-4(14,5(7,8)9)6(10,11)12/h6-10H,4-5H2,1-3H3;6-7H,1-5H2;14H,2H2,1H3.
What are the key properties of bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate?
bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate has a molecular weight of 518.54 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 91459939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).