2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid

C10H15F3O5 — CID 103974538

IUPAC2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESCCOC(=O)C(CC)(CC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3O5/c1-3-9(7(15)16,8(17)18-4-2)5-6(14)10(11,12)13/h6,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyZWECIOKZITYWAN-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.34
Rot. Bonds6

About 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid

2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid (PubChem CID 103974538) has the molecular formula C10H15F3O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
PubChem CID103974538
Molecular FormulaC10H15F3O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid
SMILESCCOC(=O)C(CC)(CC(O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3O5/c1-3-9(7(15)16,8(17)18-4-2)5-6(14)10(11,12)13/h6,14H,3-5H2,1-2H3,(H,15,16)
InChIKeyZWECIOKZITYWAN-UHFFFAOYSA-N
XLogP1.34
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.34
H-Bond Donors ≤ 52
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
1-O-ethyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
CID 91734908
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
2-ethoxycarbonyl-2-ethyl-5-methylhex-4-enoic acid
CID 88520456
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-(cyclopropylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974369
ethyl 2,2-diethyl-3-oxohexanoate
CID 79554776
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid (CID 103974538) is 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid is CCOC(=O)C(CC)(CC(O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid?
The InChIKey is ZWECIOKZITYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5/c1-3-9(7(15)16,8(17)18-4-2)5-6(14)10(11,12)13/h6,14H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid?
2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid has a molecular weight of 272.22 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-ethyl-5,5,5-trifluoro-4-hydroxypentanoic acid is sourced from PubChem (CID 103974538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).