3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

C17H20F6O5 — CID 164747268

IUPAC3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(OC(=O)COC1C2CC3CC(C2)CC1C3)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O5/c18-16(19,20)15(6-12(24)25,17(21,22)23)28-13(26)7-27-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2,(H,24,25)
InChIKeySYVWTMYZVOVIAQ-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.71
Rot. Bonds6

About 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (PubChem CID 164747268) has the molecular formula C17H20F6O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
PubChem CID164747268
Molecular FormulaC17H20F6O5
Molecular Weight418.33 g/mol
Exact Mass418.12
IUPAC Name3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(OC(=O)COC1C2CC3CC(C2)CC1C3)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O5/c18-16(19,20)15(6-12(24)25,17(21,22)23)28-13(26)7-27-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2,(H,24,25)
InChIKeySYVWTMYZVOVIAQ-UHFFFAOYSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (CID 164747268) is 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is O=C(O)CC(OC(=O)COC1C2CC3CC(C2)CC1C3)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The InChIKey is SYVWTMYZVOVIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O5/c18-16(19,20)15(6-12(24)25,17(21,22)23)28-13(26)7-27-14-10-2-8-1-9(4-10)5-11(14)3-8/h8-11,14H,1-7H2,(H,24,25).
What are the key properties of 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid has a molecular weight of 418.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-adamantyloxy)acetyl]oxy-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 164747268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).