[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate

C19H33F3O3 — CID 161337095

IUPAC[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(CC(C)C)C(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C19H33F3O3/c1-7-16(4,5)15(23)25-18(10-8-9-11-18)14(12-13(2)3)17(6,24)19(20,21)22/h13-14,24H,7-12H2,1-6H3
InChIKeyUYUAGFZLAXDRLJ-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.25
Rot. Bonds7

About [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate

[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate (PubChem CID 161337095) has the molecular formula C19H33F3O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
PubChem CID161337095
Molecular FormulaC19H33F3O3
Molecular Weight366.46 g/mol
Exact Mass366.24
IUPAC Name[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C(CC(C)C)C(C)(O)C(F)(F)F)CCCC1
InChIInChI=1S/C19H33F3O3/c1-7-16(4,5)15(23)25-18(10-8-9-11-18)14(12-13(2)3)17(6,24)19(20,21)22/h13-14,24H,7-12H2,1-6H3
InChIKeyUYUAGFZLAXDRLJ-UHFFFAOYSA-N
XLogP5.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 21049876
[1-(3-methylbutan-2-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368377
(1-pentan-3-ylcyclopentyl) 2,2-dimethylbutanoate
CID 121368371
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
CID 159165579
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-ethenylcyclopentyl) 2,2-dimethylbutanoate
CID 121402444
(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158324715
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 91213186

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate (CID 161337095) is [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(CC(C)C)C(C)(O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate?
The InChIKey is UYUAGFZLAXDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O3/c1-7-16(4,5)15(23)25-18(10-8-9-11-18)14(12-13(2)3)17(6,24)19(20,21)22/h13-14,24H,7-12H2,1-6H3.
What are the key properties of [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate?
[1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate has a molecular weight of 366.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoro-2-hydroxy-2,5-dimethylhexan-3-yl)cyclopentyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 161337095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).