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

C25H40F6O5 — CID 90823050

IUPAC5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(C)(CC(C)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H34O4.C5H6F6O/c1-7-20(6,18(22)24-19(3,4)5)12-13(2)17(21)23-16-11-14-8-9-15(16)10-14;1-2-3(12,4(6,7)8)5(9,10)11/h13-16H,7-12H2,1-6H3;12H,2H2,1H3
InChIKeyDBXJXVFASRZHRS-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.75
Rot. Bonds7

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

5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (PubChem CID 90823050) has the molecular formula C25H40F6O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
PubChem CID90823050
Molecular FormulaC25H40F6O5
Molecular Weight534.58 g/mol
Exact Mass534.28
IUPAC Name5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol
SMILESCCC(C)(CC(C)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H34O4.C5H6F6O/c1-7-20(6,18(22)24-19(3,4)5)12-13(2)17(21)23-16-11-14-8-9-15(16)10-14;1-2-3(12,4(6,7)8)5(9,10)11/h13-16H,7-12H2,1-6H3;12H,2H2,1H3
InChIKeyDBXJXVFASRZHRS-UHFFFAOYSA-N
XLogP6.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The IUPAC name of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol (CID 90823050) is 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The canonical SMILES for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is CCC(C)(CC(C)C(=O)OC1CC2CCC1C2)C(=O)OC(C)(C)C.CCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
The InChIKey is DBXJXVFASRZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4.C5H6F6O/c1-7-20(6,18(22)24-19(3,4)5)12-13(2)17(21)23-16-11-14-8-9-15(16)10-14;1-2-3(12,4(6,7)8)5(9,10)11/h13-16H,7-12H2,1-6H3;12H,2H2,1H3.
What are the key properties of 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol?
5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol has a molecular weight of 534.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-bicyclo[2.2.1]heptanyl) 1-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;1,1,1-trifluoro-2-(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 90823050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).