1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

C26H42F6O5 — CID 157075945

IUPAC1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1C2.CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H36O4.C5H6F6O/c1-8-21(7,13-20(5,6)17(22)25-19(2,3)4)18(23)24-16-12-14-9-10-15(16)11-14;1-2-3(12,4(6,7)8)5(9,10)11/h14-16H,8-13H2,1-7H3;12H,2H2,1H3
InChIKeyACZABNULQSFFKK-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.14
Rot. Bonds7

About 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol

1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 157075945) has the molecular formula C26H42F6O5 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID157075945
Molecular FormulaC26H42F6O5
Molecular Weight548.61 g/mol
Exact Mass548.29
IUPAC Name1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1C2.CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H36O4.C5H6F6O/c1-8-21(7,13-20(5,6)17(22)25-19(2,3)4)18(23)24-16-12-14-9-10-15(16)11-14;1-2-3(12,4(6,7)8)5(9,10)11/h14-16H,8-13H2,1-7H3;12H,2H2,1H3
InChIKeyACZABNULQSFFKK-UHFFFAOYSA-N
XLogP7.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol with MolForge

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Related Compounds

1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460769
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-phenyl 5-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460793
2-bicyclo[2.2.1]heptanyl 2-methyl-2-(trifluoromethyl)butanoate;decyl 2-methyl-2-(trifluoromethyl)butanoate
CID 91505939
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
3-[6-carboxy-2-ethyl-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]heptanoyl]oxy-N-hydroxybicyclo[2.2.1]heptan-2-amine oxide
CID 89374528
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461962
pentacyclopentyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 66603061
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.2]octanyl] 2-iodo-2-methylbutanoate
CID 134565509
1-O,2-O-ditert-butyl 4-O-cyclohexyl 2,4-dimethylhexane-1,2,4-tricarboxylate
CID 22944820

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 157075945) is 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1CC2CCC1C2.CCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is ACZABNULQSFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4.C5H6F6O/c1-8-21(7,13-20(5,6)17(22)25-19(2,3)4)18(23)24-16-12-14-9-10-15(16)11-14;1-2-3(12,4(6,7)8)5(9,10)11/h14-16H,8-13H2,1-7H3;12H,2H2,1H3.
What are the key properties of 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 548.61 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-bicyclo[2.2.1]heptanyl) 5-O-tert-butyl 2-ethyl-2,4,4-trimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 157075945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).