[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H35F3O4 — CID 58766570

IUPAC[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OC(CCCCCCC1CC3CCC1C3)C(F)(F)F)OC2=O
InChIInChI=1S/C24H35F3O4/c1-22(2)18-11-12-23(22,31-20(18)28)21(29)30-19(24(25,26)27)8-6-4-3-5-7-16-13-15-9-10-17(16)14-15/h15-19H,3-14H2,1-2H3
InChIKeySXBTWHHCXJWQHK-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.97
Rot. Bonds9

About [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 58766570) has the molecular formula C24H35F3O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID58766570
Molecular FormulaC24H35F3O4
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC1(C)C2CCC1(C(=O)OC(CCCCCCC1CC3CCC1C3)C(F)(F)F)OC2=O
InChIInChI=1S/C24H35F3O4/c1-22(2)18-11-12-23(22,31-20(18)28)21(29)30-19(24(25,26)27)8-6-4-3-5-7-16-13-15-9-10-17(16)14-15/h15-19H,3-14H2,1-2H3
InChIKeySXBTWHHCXJWQHK-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 58766570) is [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC1(C)C2CCC1(C(=O)OC(CCCCCCC1CC3CCC1C3)C(F)(F)F)OC2=O.
What is the InChIKey of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is SXBTWHHCXJWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3O4/c1-22(2)18-11-12-23(22,31-20(18)28)21(29)30-19(24(25,26)27)8-6-4-3-5-7-16-13-15-9-10-17(16)14-15/h15-19H,3-14H2,1-2H3.
What are the key properties of [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluorooctan-2-yl] 7,7-dimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 58766570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).