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

C20H27F9O4 — CID 59747677

IUPAC5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCC(O)(CCCOC(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C20H27F9O4/c1-16(30,18(21,22)23)6-2-8-32-15(14-11-12-4-5-13(14)10-12)33-9-3-7-17(31,19(24,25)26)20(27,28)29/h4-5,12-15,30-31H,2-3,6-11H2,1H3
InChIKeyCPBSAYCTGJHBPV-UHFFFAOYSA-N
MW502.41 g/mol
LogP5.29
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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-ol (PubChem CID 59747677) has the molecular formula C20H27F9O4 and a molecular weight of 502.41 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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-ol
PubChem CID59747677
Molecular FormulaC20H27F9O4
Molecular Weight502.41 g/mol
Exact Mass502.18
IUPAC Name5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
SMILESCC(O)(CCCOC(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C20H27F9O4/c1-16(30,18(21,22)23)6-2-8-32-15(14-11-12-4-5-13(14)10-12)33-9-3-7-17(31,19(24,25)26)20(27,28)29/h4-5,12-15,30-31H,2-3,6-11H2,1H3
InChIKeyCPBSAYCTGJHBPV-UHFFFAOYSA-N
XLogP5.29
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.29
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'}

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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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-ol (CID 59747677) is 5-[2-bicyclo[2.2.1]hept-5-enyl-(5,5,5-trifluoro-4-hydroxy-4-methylpentoxy)methoxy]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-ol is CC(O)(CCCOC(OCCCC(O)(C(F)(F)F)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-(trifluoromethyl)pentan-2-ol?
The InChIKey is CPBSAYCTGJHBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O4/c1-16(30,18(21,22)23)6-2-8-32-15(14-11-12-4-5-13(14)10-12)33-9-3-7-17(31,19(24,25)26)20(27,28)29/h4-5,12-15,30-31H,2-3,6-11H2,1H3.
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-(trifluoromethyl)pentan-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-(trifluoromethyl)pentan-2-ol has a molecular weight of 502.41 g/mol, XLogP of 5.29, 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-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 59747677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).