8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid

C14H15Cl3O3 — CID 24727155

IUPAC8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
SMILESO=C(O)CCCCCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl3O3/c15-10-7-9(8-11(16)14(10)17)12(18)5-3-1-2-4-6-13(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyALGCXMNPYQUGDN-UHFFFAOYSA-N
MW337.63 g/mol
LogP5.25
Rot. Bonds8

About 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid

8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid (PubChem CID 24727155) has the molecular formula C14H15Cl3O3 and a molecular weight of 337.63 g/mol. Its IUPAC name is 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid.

Molecular Properties

Compound Name8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
PubChem CID24727155
Molecular FormulaC14H15Cl3O3
Molecular Weight337.63 g/mol
Exact Mass336.01
IUPAC Name8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid
SMILESO=C(O)CCCCCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C14H15Cl3O3/c15-10-7-9(8-11(16)14(10)17)12(18)5-3-1-2-4-6-13(19)20/h7-8H,1-6H2,(H,19,20)
InChIKeyALGCXMNPYQUGDN-UHFFFAOYSA-N
XLogP5.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 105349529
5-(3,5-dichloro-4-methoxyphenyl)-5-oxopentanoic acid
CID 19348271
5-(3-chloro-5-fluorophenyl)-5-oxopentanoic acid
CID 2757592
gold;heptanedioic acid
CID 174896169
18-(3,5-ditert-butyl-4-hydroxyphenyl)-18-oxooctadecanoic acid
CID 153384876
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid?
The IUPAC name of 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid (CID 24727155) is 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid.
What is the SMILES notation for 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid?
The canonical SMILES for 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid is O=C(O)CCCCCCC(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid?
The InChIKey is ALGCXMNPYQUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl3O3/c15-10-7-9(8-11(16)14(10)17)12(18)5-3-1-2-4-6-13(19)20/h7-8H,1-6H2,(H,19,20).
What are the key properties of 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid?
8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid has a molecular weight of 337.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-8-(3,4,5-trichlorophenyl)octanoic acid is sourced from PubChem (CID 24727155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).