[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

C18H25F3O4 — CID 58225925

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h10-14H,3-9H2,1-2H3
InChIKeyAARZFORNBHPZMR-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.88
Rot. Bonds5

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225925) has the molecular formula C18H25F3O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225925
Molecular FormulaC18H25F3O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H25F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h10-14H,3-9H2,1-2H3
InChIKeyAARZFORNBHPZMR-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225925) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is CCC1(OC(=O)COC(=O)C(C)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is AARZFORNBHPZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O4/c1-3-17(13-5-11-4-12(7-13)8-14(17)6-11)25-15(22)9-24-16(23)10(2)18(19,20)21/h10-14H,3-9H2,1-2H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 362.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).