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

C16H23F3O3 — CID 20826508

IUPAC(3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-3-13(2,16(17,18)19)12(20)22-15-7-10-4-11(8-15)6-14(21,5-10)9-15/h10-11,21H,3-9H2,1-2H3
InChIKeyOFDWRFNWCIIRLK-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.59
Rot. Bonds3

About (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 20826508) has the molecular formula C16H23F3O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID20826508
Molecular FormulaC16H23F3O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name(3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O3/c1-3-13(2,16(17,18)19)12(20)22-15-7-10-4-11(8-15)6-14(21,5-10)9-15/h10-11,21H,3-9H2,1-2H3
InChIKeyOFDWRFNWCIIRLK-UHFFFAOYSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 20826508) is (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is OFDWRFNWCIIRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O3/c1-3-13(2,16(17,18)19)12(20)22-15-7-10-4-11(8-15)6-14(21,5-10)9-15/h10-11,21H,3-9H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 320.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 20826508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).