4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid

C12H9F3O5 — CID 11565511

IUPAC4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
SMILESO=C(O)CCC(=O)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3O5/c13-12(14,15)7-2-1-3-8(6-7)20-11(19)9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyBOZDGUQHVHIPJG-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.04
Rot. Bonds5

About 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid

4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid (PubChem CID 11565511) has the molecular formula C12H9F3O5 and a molecular weight of 290.19 g/mol. Its IUPAC name is 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
PubChem CID11565511
Molecular FormulaC12H9F3O5
Molecular Weight290.19 g/mol
Exact Mass290.04
IUPAC Name4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid
SMILESO=C(O)CCC(=O)C(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H9F3O5/c13-12(14,15)7-2-1-3-8(6-7)20-11(19)9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,17,18)
InChIKeyBOZDGUQHVHIPJG-UHFFFAOYSA-N
XLogP2.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[3-(trifluoromethyl)phenyl] 3-piperidin-4-ylpropanoate
CID 117125836
3-[3-(trifluoromethyl)phenoxy]propanamide
CID 55207241
1-prop-1-en-2-yloxy-3-(trifluoromethyl)benzene
CID 67930269
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
1-pent-2-en-3-yloxy-3-(trifluoromethyl)benzene
CID 123153369
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407

Frequently Asked Questions

What is the IUPAC name of 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid?
The IUPAC name of 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid (CID 11565511) is 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid?
The canonical SMILES for 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid is O=C(O)CCC(=O)C(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid?
The InChIKey is BOZDGUQHVHIPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O5/c13-12(14,15)7-2-1-3-8(6-7)20-11(19)9(16)4-5-10(17)18/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid?
4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid has a molecular weight of 290.19 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxo-5-[3-(trifluoromethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 11565511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).