2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid

C18H20F6O7 — CID 164747449

IUPAC2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
SMILESO=C(OCCO)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)(C3)C1)C2
InChIInChI=1S/C18H20F6O7/c19-16(20,11(26)27)18(23,24)17(21,22)13(29)31-15-6-9-3-10(7-15)5-14(4-9,8-15)12(28)30-2-1-25/h9-10,25H,1-8H2,(H,26,27)
InChIKeyBYMMWCSNNMGMTF-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.39
Rot. Bonds8

About 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid

2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid (PubChem CID 164747449) has the molecular formula C18H20F6O7 and a molecular weight of 462.34 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
PubChem CID164747449
Molecular FormulaC18H20F6O7
Molecular Weight462.34 g/mol
Exact Mass462.11
IUPAC Name2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid
SMILESO=C(OCCO)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)(C3)C1)C2
InChIInChI=1S/C18H20F6O7/c19-16(20,11(26)27)18(23,24)17(21,22)13(29)31-15-6-9-3-10(7-15)5-14(4-9,8-15)12(28)30-2-1-25/h9-10,25H,1-8H2,(H,26,27)
InChIKeyBYMMWCSNNMGMTF-UHFFFAOYSA-N
XLogP2.39
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
1-(2-hydroxyethoxycarbonyl)tricyclo[3.3.1.03,7]nonane-3-carboxylic acid
CID 156556699
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
5-oxo-5-[[3-(4,4,4-trifluoro-3-sulfobutoxy)carbonyl-1-adamantyl]oxy]pentanoic acid
CID 166874372
methoxymethyl 3-acetyloxyadamantane-1-carboxylate
CID 118344723
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 162613709

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid (CID 164747449) is 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid is O=C(OCCO)C12CC3CC(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)(C3)C1)C2.
What is the InChIKey of 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid?
The InChIKey is BYMMWCSNNMGMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O7/c19-16(20,11(26)27)18(23,24)17(21,22)13(29)31-15-6-9-3-10(7-15)5-14(4-9,8-15)12(28)30-2-1-25/h9-10,25H,1-8H2,(H,26,27).
What are the key properties of 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid?
2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid has a molecular weight of 462.34 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexafluoro-5-[[3-(2-hydroxyethoxycarbonyl)-1-adamantyl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 164747449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).