5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C33H52F6O3 — CID 170415218

IUPAC5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C(C)(C)C(C)(C)C1C2CC(CC2C(=O)O)C1C(C)(C)C
InChIInChI=1S/C33H52F6O3/c1-27(2,3)22-17-13-20(21(14-17)26(40)41)25(22)30(9,10)29(7,8)23-16-11-18(19(12-16)24(23)28(4,5)6)15-31(42,32(34,35)36)33(37,38)39/h16-25,42H,11-15H2,1-10H3,(H,40,41)
InChIKeyPPENGZAKCIJSLV-UHFFFAOYSA-N
MW610.76 g/mol
LogP9.24
Rot. Bonds6

About 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 170415218) has the molecular formula C33H52F6O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID170415218
Molecular FormulaC33H52F6O3
Molecular Weight610.76 g/mol
Exact Mass610.38
IUPAC Name5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)(C)C1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C(C)(C)C(C)(C)C1C2CC(CC2C(=O)O)C1C(C)(C)C
InChIInChI=1S/C33H52F6O3/c1-27(2,3)22-17-13-20(21(14-17)26(40)41)25(22)30(9,10)29(7,8)23-16-11-18(19(12-16)24(23)28(4,5)6)15-31(42,32(34,35)36)33(37,38)39/h16-25,42H,11-15H2,1-10H3,(H,40,41)
InChIKeyPPENGZAKCIJSLV-UHFFFAOYSA-N
XLogP9.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 170415218) is 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)(C)C1C2CC(CC2CC(O)(C(F)(F)F)C(F)(F)F)C1C(C)(C)C(C)(C)C1C2CC(CC2C(=O)O)C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PPENGZAKCIJSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52F6O3/c1-27(2,3)22-17-13-20(21(14-17)26(40)41)25(22)30(9,10)29(7,8)23-16-11-18(19(12-16)24(23)28(4,5)6)15-31(42,32(34,35)36)33(37,38)39/h16-25,42H,11-15H2,1-10H3,(H,40,41).
What are the key properties of 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 610.76 g/mol, XLogP of 9.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-[3-[3-tert-butyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2,3-dimethylbutan-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 170415218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).