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

C21H31F3O4 — CID 58887230

IUPAC[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31F3O4/c1-4-6-20(15-8-13-7-14(10-15)11-16(20)9-13)28-17(25)12-27-18(26)19(3,5-2)21(22,23)24/h13-16H,4-12H2,1-3H3
InChIKeyZAQXMQGEIWGBTE-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.05
Rot. Bonds7

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

[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58887230) has the molecular formula C21H31F3O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58887230
Molecular FormulaC21H31F3O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H31F3O4/c1-4-6-20(15-8-13-7-14(10-15)11-16(20)9-13)28-17(25)12-27-18(26)19(3,5-2)21(22,23)24/h13-16H,4-12H2,1-3H3
InChIKeyZAQXMQGEIWGBTE-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 58887230) is [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate is CCCC1(OC(=O)COC(=O)C(C)(CC)C(F)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZAQXMQGEIWGBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O4/c1-4-6-20(15-8-13-7-14(10-15)11-16(20)9-13)28-17(25)12-27-18(26)19(3,5-2)21(22,23)24/h13-16H,4-12H2,1-3H3.
What are the key properties of [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate?
[2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 404.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58887230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).