(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C17H25F3O3 — CID 21063650

IUPAC(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2C)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-4-14(3,17(18,19)20)13(21)23-16-7-11-5-12(10(16)2)8-15(22,6-11)9-16/h10-12,22H,4-9H2,1-3H3
InChIKeyUMLUWKLCDYILJI-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.84
Rot. Bonds3

About (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063650) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063650
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2C)C(F)(F)F
InChIInChI=1S/C17H25F3O3/c1-4-14(3,17(18,19)20)13(21)23-16-7-11-5-12(10(16)2)8-15(22,6-11)9-16/h10-12,22H,4-9H2,1-3H3
InChIKeyUMLUWKLCDYILJI-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21063650) is (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2C)C(F)(F)F.
What is the InChIKey of (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is UMLUWKLCDYILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-4-14(3,17(18,19)20)13(21)23-16-7-11-5-12(10(16)2)8-15(22,6-11)9-16/h10-12,22H,4-9H2,1-3H3.
What are the key properties of (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 334.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).