2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid

C11H17F3O4 — CID 103973978

IUPAC2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3O4/c1-4-18-9(17)10(8(15)16,5-7(2)3)6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyPVASZNYGZNACKB-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.62
Rot. Bonds6

About 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid

2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid (PubChem CID 103973978) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
PubChem CID103973978
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(F)(F)F)C(=O)O
InChIInChI=1S/C11H17F3O4/c1-4-18-9(17)10(8(15)16,5-7(2)3)6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyPVASZNYGZNACKB-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-2-(difluoromethyl)-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
CID 118159956
(1S)-2-(difluoromethyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 134469317
rac-(1R,2S)-1-(ethoxycarbonyl)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 165592163
2-(Acetyloxymethyl)-6-fluoro-2-methylhexanoic acid
CID 176430890
2-Ethoxycarbonyl-2-ethylpentanoic acid
CID 87795154
Ethyl 2-(tert-butoxycarbonyl)-2-(difluoromethyl)-4-methylvalerate
CID 14724207
Diethyl 2-n-propyl-2-trifluoroacetylmalonate
CID 15021952
3-(2,2-Dimethylbutanoyloxy)-2,2-difluoropentanoic acid
CID 57540355
3-(2-Ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate
CID 58413446
3-(2-Ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
CID 58413447
3-(2,2-Dimethylbutanoyloxy)-2-fluoro-2-(trifluoromethyl)pentanoic acid
CID 59611871
1-(Ethoxycarbonyl)-3,3-difluorocyclobutane-1-carboxylic acid
CID 67230440

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid (CID 103973978) is 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid is CCOC(=O)C(CC(C)C)(CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid?
The InChIKey is PVASZNYGZNACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-4-18-9(17)10(8(15)16,5-7(2)3)6-11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid has a molecular weight of 270.25 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid is sourced from PubChem (CID 103973978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).