[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate

C24H24F24O6 — CID 21053327

IUPAC[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H24F24O6/c1-3-8(2)12(49)54-11(9(4-13(50,17(25,26)27)18(28,29)30)5-14(51,19(31,32)33)20(34,35)36)10(6-15(52,21(37,38)39)22(40,41)42)7-16(53,23(43,44)45)24(46,47)48/h8-11,50-53H,3-7H2,1-2H3
InChIKeyBOPHURWBYOVOPX-UHFFFAOYSA-N
MW864.40 g/mol
LogP8.16
Rot. Bonds13

About [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate

[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate (PubChem CID 21053327) has the molecular formula C24H24F24O6 and a molecular weight of 864.40 g/mol. Its IUPAC name is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate
PubChem CID21053327
Molecular FormulaC24H24F24O6
Molecular Weight864.40 g/mol
Exact Mass864.12
IUPAC Name[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H24F24O6/c1-3-8(2)12(49)54-11(9(4-13(50,17(25,26)27)18(28,29)30)5-14(51,19(31,32)33)20(34,35)36)10(6-15(52,21(37,38)39)22(40,41)42)7-16(53,23(43,44)45)24(46,47)48/h8-11,50-53H,3-7H2,1-2H3
InChIKeyBOPHURWBYOVOPX-UHFFFAOYSA-N
XLogP8.16
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.40
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate?
The IUPAC name of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate (CID 21053327) is [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate.
What is the SMILES notation for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate?
The canonical SMILES for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate is CCC(C)C(=O)OC(C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F)C(CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate?
The InChIKey is BOPHURWBYOVOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F24O6/c1-3-8(2)12(49)54-11(9(4-13(50,17(25,26)27)18(28,29)30)5-14(51,19(31,32)33)20(34,35)36)10(6-15(52,21(37,38)39)22(40,41)42)7-16(53,23(43,44)45)24(46,47)48/h8-11,50-53H,3-7H2,1-2H3.
What are the key properties of [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate?
[1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate has a molecular weight of 864.40 g/mol, XLogP of 8.16, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,9,9,9-hexafluoro-2,8-dihydroxy-4,6-bis[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2,8-bis(trifluoromethyl)nonan-5-yl] 2-methylbutanoate is sourced from PubChem (CID 21053327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).