2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid

C12H19F3O4 — CID 103973958

IUPAC2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
SMILESCCOC(=O)C(CCC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O4/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyULQTVTOSHWHSDP-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.01
Rot. Bonds7

About 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid

2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid (PubChem CID 103973958) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
PubChem CID103973958
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
SMILESCCOC(=O)C(CCC(F)(F)F)(CC(C)C)C(=O)O
InChIInChI=1S/C12H19F3O4/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyULQTVTOSHWHSDP-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 53.01
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

2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
CID 113383104
5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid (CID 103973958) is 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid is CCOC(=O)C(CCC(F)(F)F)(CC(C)C)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid?
The InChIKey is ULQTVTOSHWHSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-4-19-10(18)11(9(16)17,7-8(2)3)5-6-12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid?
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid has a molecular weight of 284.27 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid is sourced from PubChem (CID 103973958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).