(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

C16H23F3O4 — CID 21020828

IUPAC(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-3-12(2,16(17,18)19)11(20)23-15-6-10-4-13(21,8-15)7-14(22,5-10)9-15/h10,21-22H,3-9H2,1-2H3
InChIKeyCEYKZDTZIIKPSY-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.71
Rot. Bonds3

About (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate

(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21020828) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21020828
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C16H23F3O4/c1-3-12(2,16(17,18)19)11(20)23-15-6-10-4-13(21,8-15)7-14(22,5-10)9-15/h10,21-22H,3-9H2,1-2H3
InChIKeyCEYKZDTZIIKPSY-UHFFFAOYSA-N
XLogP2.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5,7-Dimethyladamantane-1,3-diyl dipropionate
CID 134691453
5,7-Dimethyladamantane-1,3-diyl dibutanoate
CID 134691490
5,7-Dimethyladamantane-1,3-diyl dipentanoate
CID 134691521
[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 20826503
(3-Hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate
CID 20826507
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
2-(3-Hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
1-Adamantyl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063585
(3,5,7-Trihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063629
(3-Cyano-5-hydroxy-1-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 21063647
(3-Cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 21020828) is (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is CEYKZDTZIIKPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-3-12(2,16(17,18)19)11(20)23-15-6-10-4-13(21,8-15)7-14(22,5-10)9-15/h10,21-22H,3-9H2,1-2H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate?
(3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 336.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21020828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).