5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol

C20H30F6O4 — CID 59000310

IUPAC5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol
SMILESCC(O)(CCCOC(OCCCC(C)(O)C(F)(F)F)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C20H30F6O4/c1-17(27,19(21,22)23)7-3-9-29-16(15-12-13-5-6-14(15)11-13)30-10-4-8-18(2,28)20(24,25)26/h5-6,13-16,27-28H,3-4,7-12H2,1-2H3
InChIKeySRNBEWBPTURHQJ-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.74
Rot. Bonds11

About 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol

5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol (PubChem CID 59000310) has the molecular formula C20H30F6O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol
PubChem CID59000310
Molecular FormulaC20H30F6O4
Molecular Weight448.44 g/mol
Exact Mass448.20
IUPAC Name5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol
SMILESCC(O)(CCCOC(OCCCC(C)(O)C(F)(F)F)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C20H30F6O4/c1-17(27,19(21,22)23)7-3-9-29-16(15-12-13-5-6-14(15)11-13)30-10-4-8-18(2,28)20(24,25)26/h5-6,13-16,27-28H,3-4,7-12H2,1-2H3
InChIKeySRNBEWBPTURHQJ-UHFFFAOYSA-N
XLogP4.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol?
The IUPAC name of 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol (CID 59000310) is 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol.
What is the SMILES notation for 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol?
The canonical SMILES for 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol is CC(O)(CCCOC(OCCCC(C)(O)C(F)(F)F)C1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol?
The InChIKey is SRNBEWBPTURHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O4/c1-17(27,19(21,22)23)7-3-9-29-16(15-12-13-5-6-14(15)11-13)30-10-4-8-18(2,28)20(24,25)26/h5-6,13-16,27-28H,3-4,7-12H2,1-2H3.
What are the key properties of 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol?
5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol has a molecular weight of 448.44 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-methylpentan-2-ol is sourced from PubChem (CID 59000310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).