bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

C27H36F12O6 — CID 58640848

IUPACbis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F12O6/c28-24(29,30)22(42,25(31,32)33)11-5-1-3-7-13-44-20(40)18-16-9-10-17(15-16)19(18)21(41)45-14-8-4-2-6-12-23(43,26(34,35)36)27(37,38)39/h16-19,42-43H,1-15H2
InChIKeyLXYUPKXNPYMHNM-UHFFFAOYSA-N
MW684.55 g/mol
LogP7.35
Rot. Bonds16

About bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 58640848) has the molecular formula C27H36F12O6 and a molecular weight of 684.55 g/mol. Its IUPAC name is bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID58640848
Molecular FormulaC27H36F12O6
Molecular Weight684.55 g/mol
Exact Mass684.23
IUPAC Namebis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H36F12O6/c28-24(29,30)22(42,25(31,32)33)11-5-1-3-7-13-44-20(40)18-16-9-10-17(15-16)19(18)21(41)45-14-8-4-2-6-12-23(43,26(34,35)36)27(37,38)39/h16-19,42-43H,1-15H2
InChIKeyLXYUPKXNPYMHNM-UHFFFAOYSA-N
XLogP7.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.55
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 58640848) is bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCCCCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCCCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is LXYUPKXNPYMHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F12O6/c28-24(29,30)22(42,25(31,32)33)11-5-1-3-7-13-44-20(40)18-16-9-10-17(15-16)19(18)21(41)45-14-8-4-2-6-12-23(43,26(34,35)36)27(37,38)39/h16-19,42-43H,1-15H2.
What are the key properties of bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 684.55 g/mol, XLogP of 7.35, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 58640848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).