[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate

C20H29F3O4 — CID 58887133

IUPAC[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29F3O4/c1-4-18(3,20(21,22)23)17(25)26-11-16(24)27-19(5-2)14-7-12-6-13(9-14)10-15(19)8-12/h12-15H,4-11H2,1-3H3
InChIKeyNPOVREPVZUAANX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.66
Rot. Bonds6

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58887133) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58887133
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29F3O4/c1-4-18(3,20(21,22)23)17(25)26-11-16(24)27-19(5-2)14-7-12-6-13(9-14)10-15(19)8-12/h12-15H,4-11H2,1-3H3
InChIKeyNPOVREPVZUAANX-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.66
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] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58887133) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is NPOVREPVZUAANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4/c1-4-18(3,20(21,22)23)17(25)26-11-16(24)27-19(5-2)14-7-12-6-13(9-14)10-15(19)8-12/h12-15H,4-11H2,1-3H3.
What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 390.44 g/mol, XLogP of 4.66, 6 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] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58887133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).