6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid

C12H10Cl4O3 — CID 105349529

IUPAC6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
SMILESO=C(O)CCCCC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl4O3/c13-6-5-7(14)11(15)12(16)10(6)8(17)3-1-2-4-9(18)19/h5H,1-4H2,(H,18,19)
InChIKeyAFDLFLKYZQCBFZ-UHFFFAOYSA-N
MW344.02 g/mol
LogP5.13
Rot. Bonds6

About 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid

6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid (PubChem CID 105349529) has the molecular formula C12H10Cl4O3 and a molecular weight of 344.02 g/mol. Its IUPAC name is 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
PubChem CID105349529
Molecular FormulaC12H10Cl4O3
Molecular Weight344.02 g/mol
Exact Mass341.94
IUPAC Name6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid
SMILESO=C(O)CCCCC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H10Cl4O3/c13-6-5-7(14)11(15)12(16)10(6)8(17)3-1-2-4-9(18)19/h5H,1-4H2,(H,18,19)
InChIKeyAFDLFLKYZQCBFZ-UHFFFAOYSA-N
XLogP5.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.02
LogP ≤ 55.13
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_1', 'substructure': 'N/A'}, {'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
4,4,4-trifluoro-1-(2,3,4,6-tetrachlorophenyl)butan-1-one
CID 105349354
5-oxo-5-(3,4,5-trichlorophenyl)pentanoic acid
CID 24727152
[5-oxo-5-(2,3,5,6-tetrachlorophenyl)pentyl]phosphanide
CID 141023153
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
CID 24727139
2-cyclopropyl-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349265
5-(4-chloro-3,5-dimethylphenyl)-5-oxopentanoic acid
CID 91657626
lithium [5-oxo-5-(2,4,6-trichlorophenyl)pentyl]phosphanide
CID 141022914
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
gold;heptanedioic acid
CID 174896169
2-(3,4-difluorophenyl)-1-(2,3,4,6-tetrachlorophenyl)ethanone
CID 105349322
7-(2-hydroxy-3,4,6-trimethylphenyl)-7-oxoheptanoic acid
CID 12906129

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The IUPAC name of 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid (CID 105349529) is 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The canonical SMILES for 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid is O=C(O)CCCCC(=O)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The InChIKey is AFDLFLKYZQCBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl4O3/c13-6-5-7(14)11(15)12(16)10(6)8(17)3-1-2-4-9(18)19/h5H,1-4H2,(H,18,19).
What are the key properties of 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid has a molecular weight of 344.02 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(2,3,4,6-tetrachlorophenyl)hexanoic acid is sourced from PubChem (CID 105349529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).