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

C19H29F3O3 — CID 21063578

IUPAC2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-5-16(4,19(20,21)22)14(23)25-15(2,3)17-7-12-6-13(8-17)10-18(24,9-12)11-17/h12-13,24H,5-11H2,1-4H3
InChIKeyZIWJDUNWSPFCAD-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.62
Rot. Bonds4

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

2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 21063578) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID21063578
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C19H29F3O3/c1-5-16(4,19(20,21)22)14(23)25-15(2,3)17-7-12-6-13(8-17)10-18(24,9-12)11-17/h12-13,24H,5-11H2,1-4H3
InChIKeyZIWJDUNWSPFCAD-UHFFFAOYSA-N
XLogP4.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
[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-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
1-O-(2,2-dimethyl-5-oxooxolan-3-yl) 3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)propan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 22964829
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
3-tert-butyladamantan-1-ol
CID 59863856
(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
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
3-(2-fluoro-2-methylbutyl)adamantan-1-ol
CID 58761451

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate (CID 21063578) is 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is ZIWJDUNWSPFCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3O3/c1-5-16(4,19(20,21)22)14(23)25-15(2,3)17-7-12-6-13(8-17)10-18(24,9-12)11-17/h12-13,24H,5-11H2,1-4H3.
What are the key properties of 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate?
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 362.43 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 21063578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).