bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H24F12O6 — CID 58640845

IUPACbis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F12O6/c22-18(23,24)16(36,19(25,26)27)5-1-7-38-14(34)12-10-3-4-11(9-10)13(12)15(35)39-8-2-6-17(37,20(28,29)30)21(31,32)33/h10-13,36-37H,1-9H2
InChIKeyIIICNPFXZKBNJX-UHFFFAOYSA-N
MW600.39 g/mol
LogP5.01
Rot. Bonds10

About bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate

bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 58640845) has the molecular formula C21H24F12O6 and a molecular weight of 600.39 g/mol. Its IUPAC name is bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID58640845
Molecular FormulaC21H24F12O6
Molecular Weight600.39 g/mol
Exact Mass600.14
IUPAC Namebis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESO=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C21H24F12O6/c22-18(23,24)16(36,19(25,26)27)5-1-7-38-14(34)12-10-3-4-11(9-10)13(12)15(35)39-8-2-6-17(37,20(28,29)30)21(31,32)33/h10-13,36-37H,1-9H2
InChIKeyIIICNPFXZKBNJX-UHFFFAOYSA-N
XLogP5.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.39
LogP ≤ 55.01
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[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 58640845) is bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is O=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1C2CCC(C2)C1C(=O)OCCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is IIICNPFXZKBNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F12O6/c22-18(23,24)16(36,19(25,26)27)5-1-7-38-14(34)12-10-3-4-11(9-10)13(12)15(35)39-8-2-6-17(37,20(28,29)30)21(31,32)33/h10-13,36-37H,1-9H2.
What are the key properties of bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate?
bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 600.39 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 58640845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).