(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

C20H29F3O4 — CID 130398539

IUPAC(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C20H29F3O4/c1-6-14(15-7-9-16(24)10-8-15)12-18(3,4)17(25)27-13(2)11-19(5,26)20(21,22)23/h7-10,13-14,24,26H,6,11-12H2,1-5H3
InChIKeyUOOYSJHRADEZIF-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.94
Rot. Bonds8

About (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (PubChem CID 130398539) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
PubChem CID130398539
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C20H29F3O4/c1-6-14(15-7-9-16(24)10-8-15)12-18(3,4)17(25)27-13(2)11-19(5,26)20(21,22)23/h7-10,13-14,24,26H,6,11-12H2,1-5H3
InChIKeyUOOYSJHRADEZIF-UHFFFAOYSA-N
XLogP4.94
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-Bis(4-hydroxyphenyl)valeric acid
CID 67174
2-(4-Hydroxyphenyl)propionic acid
CID 102526
Ethyl 4-hydroxyphenylacetate
CID 28310
Benzeneacetic acid, 4-hydroxy-alpha-(4-hydroxyphenyl)-, methyl ester
CID 78805
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, 2-ethylhexyl ester
CID 11486113
alpha-Ethyl-4-hydroxybenzeneacetic acid
CID 34656
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, butyl ester
CID 12137778
3-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-dihydro-furan-2-one
CID 13611381
2-(4-Hydroxyphenyl)ethyl octadecanoate
CID 481672
2-(4-Hydroxyphenyl)ethyl docosanoate
CID 481675
2-(4-Hydroxyphenyl)ethyl tetracosanoate
CID 481677
4-Hydroxyphenethyl Tetradecanoate
CID 11848618

Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (CID 130398539) is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.
What is the SMILES notation for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)OC(C)CC(C)(O)C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The InChIKey is UOOYSJHRADEZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4/c1-6-14(15-7-9-16(24)10-8-15)12-18(3,4)17(25)27-13(2)11-19(5,26)20(21,22)23/h7-10,13-14,24,26H,6,11-12H2,1-5H3.
What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate has a molecular weight of 390.44 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is sourced from PubChem (CID 130398539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).