[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

C17H25F3O3 — CID 59229040

IUPAC[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12,21H,3-10H2,1-2H3
InChIKeyJSIXRAUTFPSQQG-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.84
Rot. Bonds4

About [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate

[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 59229040) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID59229040
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12,21H,3-10H2,1-2H3
InChIKeyJSIXRAUTFPSQQG-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate (CID 59229040) is [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is JSIXRAUTFPSQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-3-14(2,17(18,19)20)13(22)23-16-7-11-4-12(8-16)6-15(5-11,9-16)10-21/h11-12,21H,3-10H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate?
[3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 334.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 59229040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).