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

C19H27F3O4 — CID 58887117

IUPAC[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H27F3O4/c1-4-17(2,19(20,21)22)16(24)25-10-15(23)26-18(3)13-6-11-5-12(8-13)9-14(18)7-11/h11-14H,4-10H2,1-3H3
InChIKeyOEFBPDOEVPYHHS-UHFFFAOYSA-N
MW376.42 g/mol
LogP4.27
Rot. Bonds5

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

[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58887117) has the molecular formula C19H27F3O4 and a molecular weight of 376.42 g/mol. Its IUPAC name is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58887117
Molecular FormulaC19H27F3O4
Molecular Weight376.42 g/mol
Exact Mass376.19
IUPAC Name[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C19H27F3O4/c1-4-17(2,19(20,21)22)16(24)25-10-15(23)26-18(3)13-6-11-5-12(8-13)9-14(18)7-11/h11-14H,4-10H2,1-3H3
InChIKeyOEFBPDOEVPYHHS-UHFFFAOYSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58887117) is [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is OEFBPDOEVPYHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O4/c1-4-17(2,19(20,21)22)16(24)25-10-15(23)26-18(3)13-6-11-5-12(8-13)9-14(18)7-11/h11-14H,4-10H2,1-3H3.
What are the key properties of [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 376.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58887117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).