(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate

C22H35F3O3 — CID 123755105

IUPAC(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCCC(C)C(CC(C)(C)C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H35F3O3/c1-6-14(2)21(22(23,24)25,12-18(3,4)5)17(26)28-20-10-15-7-16(11-20)9-19(27,8-15)13-20/h14-16,27H,6-13H2,1-5H3
InChIKeyXQFGRFBQIWJRRG-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.64
Rot. Bonds5

About (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate

(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate (PubChem CID 123755105) has the molecular formula C22H35F3O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
PubChem CID123755105
Molecular FormulaC22H35F3O3
Molecular Weight404.51 g/mol
Exact Mass404.25
IUPAC Name(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCCC(C)C(CC(C)(C)C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C22H35F3O3/c1-6-14(2)21(22(23,24)25,12-18(3,4)5)17(26)28-20-10-15-7-16(11-20)9-19(27,8-15)13-20/h14-16,27H,6-13H2,1-5H3
InChIKeyXQFGRFBQIWJRRG-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate (CID 123755105) is (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate is CCC(C)C(CC(C)(C)C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The InChIKey is XQFGRFBQIWJRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O3/c1-6-14(2)21(22(23,24)25,12-18(3,4)5)17(26)28-20-10-15-7-16(11-20)9-19(27,8-15)13-20/h14-16,27H,6-13H2,1-5H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate has a molecular weight of 404.51 g/mol, XLogP of 5.64, 5 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-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 123755105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).