5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid

C18H24F6O4 — CID 58980553

IUPAC5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24F6O4/c1-8(14(25)26)5-12(7-13-9(2)10-3-4-11(13)6-10)15(27)28-16(17(19,20)21)18(22,23)24/h8-13,16H,3-7H2,1-2H3,(H,25,26)
InChIKeyATNXPNHZOVEBLT-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.82
Rot. Bonds7

About 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid

5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (PubChem CID 58980553) has the molecular formula C18H24F6O4 and a molecular weight of 418.37 g/mol. Its IUPAC name is 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
PubChem CID58980553
Molecular FormulaC18H24F6O4
Molecular Weight418.37 g/mol
Exact Mass418.16
IUPAC Name5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C18H24F6O4/c1-8(14(25)26)5-12(7-13-9(2)10-3-4-11(13)6-10)15(27)28-16(17(19,20)21)18(22,23)24/h8-13,16H,3-7H2,1-2H3,(H,25,26)
InChIKeyATNXPNHZOVEBLT-UHFFFAOYSA-N
XLogP4.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid with MolForge

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Related Compounds

[4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826516
[1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-2,6-bis(trifluoromethyl)heptan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053321
[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] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 21053326
Tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methylhexanoate
CID 23571827
Tert-butyl 5-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl]-4-methyl-2-(trifluoromethyl)hexanoate
CID 23571829
[1,1,1-Trifluoro-2-hydroxy-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624037
[4,4-Difluoro-5-hydroxy-5-(trifluoromethyl)oxolan-2-yl]methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57676404
[3,3,5,5-Tetrafluoro-2-hydroxy-2-(trifluoromethyl)oxan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57676709
[3,3-Difluoro-2-hydroxy-2-(trifluoromethyl)oxan-4-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57676816
(8,8,8-Trifluoro-7-hydroxy-7-methyloctyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 57734481
1,1,1,3,3,3-Hexafluoropropan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57793511
[1,1,1-Trifluoro-2-hydroxy-4-methyl-2-(trifluoromethyl)pentan-3-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57940002

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The IUPAC name of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid (CID 58980553) is 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is CC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
The InChIKey is ATNXPNHZOVEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O4/c1-8(14(25)26)5-12(7-13-9(2)10-3-4-11(13)6-10)15(27)28-16(17(19,20)21)18(22,23)24/h8-13,16H,3-7H2,1-2H3,(H,25,26).
What are the key properties of 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid?
5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid has a molecular weight of 418.37 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-5-oxopentanoic acid is sourced from PubChem (CID 58980553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).