1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate

C31H48F6O5 — CID 88558327

IUPAC1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate
SMILESCCC1(OC(=O)C(C)(C)CCC(C)(C)C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CCCCCCC1
InChIInChI=1S/C31H48F6O5/c1-6-28(12-10-8-7-9-11-13-28)42-25(39)27(4,5)15-14-26(2,3)24(38)41-23-18-20-16-21(22(23)17-20)19-29(40,30(32,33)34)31(35,36)37/h20-23,40H,6-19H2,1-5H3
InChIKeySIYCSPYGGMCCPQ-UHFFFAOYSA-N
MW614.71 g/mol
LogP8.46
Rot. Bonds10

About 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate

1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate (PubChem CID 88558327) has the molecular formula C31H48F6O5 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate
PubChem CID88558327
Molecular FormulaC31H48F6O5
Molecular Weight614.71 g/mol
Exact Mass614.34
IUPAC Name1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate
SMILESCCC1(OC(=O)C(C)(C)CCC(C)(C)C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CCCCCCC1
InChIInChI=1S/C31H48F6O5/c1-6-28(12-10-8-7-9-11-13-28)42-25(39)27(4,5)15-14-26(2,3)24(38)41-23-18-20-16-21(22(23)17-20)19-29(40,30(32,33)34)31(35,36)37/h20-23,40H,6-19H2,1-5H3
InChIKeySIYCSPYGGMCCPQ-UHFFFAOYSA-N
XLogP8.46
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate?
The IUPAC name of 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate (CID 88558327) is 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate?
The canonical SMILES for 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate is CCC1(OC(=O)C(C)(C)CCC(C)(C)C(=O)OC2CC3CC(CC(O)(C(F)(F)F)C(F)(F)F)C2C3)CCCCCCC1.
What is the InChIKey of 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate?
The InChIKey is SIYCSPYGGMCCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F6O5/c1-6-28(12-10-8-7-9-11-13-28)42-25(39)27(4,5)15-14-26(2,3)24(38)41-23-18-20-16-21(22(23)17-20)19-29(40,30(32,33)34)31(35,36)37/h20-23,40H,6-19H2,1-5H3.
What are the key properties of 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate?
1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate has a molecular weight of 614.71 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclooctyl) 6-O-[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2,2,5,5-tetramethylhexanedioate is sourced from PubChem (CID 88558327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).