2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid

C18H23F3O4 — CID 155645480

IUPAC2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(OC(=O)C(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H23F3O4/c1-5-17(4,16(23)24)10-11(2)13-6-8-14(9-7-13)25-15(22)12(3)18(19,20)21/h6-9,11-12H,5,10H2,1-4H3,(H,23,24)
InChIKeyUIMBNMYWVFQISZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.78
Rot. Bonds7

About 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid

2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid (PubChem CID 155645480) has the molecular formula C18H23F3O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
PubChem CID155645480
Molecular FormulaC18H23F3O4
Molecular Weight360.37 g/mol
Exact Mass360.15
IUPAC Name2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(OC(=O)C(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H23F3O4/c1-5-17(4,16(23)24)10-11(2)13-6-8-14(9-7-13)25-15(22)12(3)18(19,20)21/h6-9,11-12H,5,10H2,1-4H3,(H,23,24)
InChIKeyUIMBNMYWVFQISZ-UHFFFAOYSA-N
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
CID 155645487
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
CID 155645481
2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520
ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
CID 142270004
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
hydroxymethyl 2-ethyl-2-methyl-4-pyridin-4-ylpentanoate
CID 131972247
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethoxy]phenyl] 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 89115671
methyl 2-ethyl-2-methyl-4-[4-[2-(3-methyl-2-oxochromen-6-yl)oxyacetyl]oxyphenyl]pentanoate
CID 58420956
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
(2R,4R)-2-methyl-2,4-diphenylpentanoic acid
CID 139765294

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid (CID 155645480) is 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid is CCC(C)(CC(C)c1ccc(OC(=O)C(C)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid?
The InChIKey is UIMBNMYWVFQISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O4/c1-5-17(4,16(23)24)10-11(2)13-6-8-14(9-7-13)25-15(22)12(3)18(19,20)21/h6-9,11-12H,5,10H2,1-4H3,(H,23,24).
What are the key properties of 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid?
2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid has a molecular weight of 360.37 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid is sourced from PubChem (CID 155645480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).