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

C12H19F3O5 — CID 106706790

IUPAC2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
SMILESCCOC(=O)C(COCC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O5/c1-4-20-10(18)11(9(16)17,5-8(2)3)6-19-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyKPWIYCDBSUQJRY-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.25
Rot. Bonds8

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

2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid (PubChem CID 106706790) has the molecular formula C12H19F3O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
PubChem CID106706790
Molecular FormulaC12H19F3O5
Molecular Weight300.27 g/mol
Exact Mass300.12
IUPAC Name2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
SMILESCCOC(=O)C(COCC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O5/c1-4-20-10(18)11(9(16)17,5-8(2)3)6-19-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyKPWIYCDBSUQJRY-UHFFFAOYSA-N
XLogP2.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706834
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
CID 103974538
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid (CID 106706790) is 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid is CCOC(=O)C(COCC(F)(F)F)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid?
The InChIKey is KPWIYCDBSUQJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O5/c1-4-20-10(18)11(9(16)17,5-8(2)3)6-19-7-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid?
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid is sourced from PubChem (CID 106706790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).