5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid

C12H19F3O4 — CID 54114689

IUPAC5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid
SMILESCCCOC(=O)CC(C(CCC)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-3-5-8(11(17)18)9(12(13,14)15)7-10(16)19-6-4-2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyNJNPYNRLCYLZGL-UHFFFAOYSA-N
MW284.27 g/mol
LogP3.01
Rot. Bonds8

About 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid

5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid (PubChem CID 54114689) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid
PubChem CID54114689
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid
SMILESCCCOC(=O)CC(C(CCC)C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3O4/c1-3-5-8(11(17)18)9(12(13,14)15)7-10(16)19-6-4-2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyNJNPYNRLCYLZGL-UHFFFAOYSA-N
XLogP3.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid (CID 54114689) is 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid is CCCOC(=O)CC(C(CCC)C(=O)O)C(F)(F)F.
What is the InChIKey of 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid?
The InChIKey is NJNPYNRLCYLZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-3-5-8(11(17)18)9(12(13,14)15)7-10(16)19-6-4-2/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid?
5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid has a molecular weight of 284.27 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-propoxy-2-propyl-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 54114689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).