3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

C28H47F3O3 — CID 58186422

IUPAC3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCCCC1CC2CC1C(C)C2CC1C(C)C2CC(COCCOCC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C28H47F3O3/c1-5-6-7-19-10-21-13-23(19)18(3)24(21)14-25-17(2)20-11-22(26(25)12-20)15-33-8-9-34-16-27(4,32)28(29,30)31/h17-26,32H,5-16H2,1-4H3
InChIKeyLGAGTWOOATURMA-UHFFFAOYSA-N
MW488.68 g/mol
LogP6.73
Rot. Bonds12

About 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 58186422) has the molecular formula C28H47F3O3 and a molecular weight of 488.68 g/mol. Its IUPAC name is 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
PubChem CID58186422
Molecular FormulaC28H47F3O3
Molecular Weight488.68 g/mol
Exact Mass488.35
IUPAC Name3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol
SMILESCCCCC1CC2CC1C(C)C2CC1C(C)C2CC(COCCOCC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C28H47F3O3/c1-5-6-7-19-10-21-13-23(19)18(3)24(21)14-25-17(2)20-11-22(26(25)12-20)15-33-8-9-34-16-27(4,32)28(29,30)31/h17-26,32H,5-16H2,1-4H3
InChIKeyLGAGTWOOATURMA-UHFFFAOYSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The IUPAC name of 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 58186422) is 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol.
What is the SMILES notation for 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The canonical SMILES for 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is CCCCC1CC2CC1C(C)C2CC1C(C)C2CC(COCCOCC(C)(O)C(F)(F)F)C1C2.
What is the InChIKey of 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
The InChIKey is LGAGTWOOATURMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F3O3/c1-5-6-7-19-10-21-13-23(19)18(3)24(21)14-25-17(2)20-11-22(26(25)12-20)15-33-8-9-34-16-27(4,32)28(29,30)31/h17-26,32H,5-16H2,1-4H3.
What are the key properties of 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol?
3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 488.68 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[(5-butyl-3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-methyl-2-bicyclo[2.2.1]heptanyl]methoxy]ethoxy]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 58186422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).