5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid

C11H9Cl3O3 — CID 24727152

IUPAC5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3O3/c12-7-4-6(5-8(13)11(7)14)9(15)2-1-3-10(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyHYGJITUESKAFIP-UHFFFAOYSA-N
MW295.55 g/mol
LogP4.08
Rot. Bonds5

About 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid

5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid (PubChem CID 24727152) has the molecular formula C11H9Cl3O3 and a molecular weight of 295.55 g/mol. Its IUPAC name is 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
PubChem CID24727152
Molecular FormulaC11H9Cl3O3
Molecular Weight295.55 g/mol
Exact Mass293.96
IUPAC Name5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
SMILESO=C(O)CCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3O3/c12-7-4-6(5-8(13)11(7)14)9(15)2-1-3-10(16)17/h4-5H,1-3H2,(H,16,17)
InChIKeyHYGJITUESKAFIP-UHFFFAOYSA-N
XLogP4.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
CID 24727155
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
CID 2757592
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
sodium 3,4,5-trichlorobenzoic acid
CID 155920302
4-(3,5-dichloro-4-propan-2-yloxyphenyl)-4-oxobutanoic acid
CID 82550795
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
5-(4-methyl-3,5-dinitrophenyl)-5-oxopentanoic acid
CID 19348330
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
4-(4-butoxy-3-chlorophenyl)-4-oxobutanoic acid
CID 58833566

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid?
The IUPAC name of 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid (CID 24727152) is 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid.
What is the SMILES notation for 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid?
The canonical SMILES for 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid is O=C(O)CCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid?
The InChIKey is HYGJITUESKAFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O3/c12-7-4-6(5-8(13)11(7)14)9(15)2-1-3-10(16)17/h4-5H,1-3H2,(H,16,17).
What are the key properties of 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid?
5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid has a molecular weight of 295.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid is sourced from PubChem (CID 24727152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).