[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

C17H24F6O4 — CID 89176026

IUPAC[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2
InChIInChI=1S/C17H24F6O4/c18-16(19,20)15(26,17(21,22)23)6-3-1-2-4-8-27-13(24)12-9-11-5-7-14(12,25)10-11/h11-12,25-26H,1-10H2
InChIKeyZREIAWKVABYFIX-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.89
Rot. Bonds8

About [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89176026) has the molecular formula C17H24F6O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89176026
Molecular FormulaC17H24F6O4
Molecular Weight406.36 g/mol
Exact Mass406.16
IUPAC Name[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2
InChIInChI=1S/C17H24F6O4/c18-16(19,20)15(26,17(21,22)23)6-3-1-2-4-8-27-13(24)12-9-11-5-7-14(12,25)10-11/h11-12,25-26H,1-10H2
InChIKeyZREIAWKVABYFIX-UHFFFAOYSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (CID 89176026) is [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is O=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2.
What is the InChIKey of [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZREIAWKVABYFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F6O4/c18-16(19,20)15(26,17(21,22)23)6-3-1-2-4-8-27-13(24)12-9-11-5-7-14(12,25)10-11/h11-12,25-26H,1-10H2.
What are the key properties of [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 406.36 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89176026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).