4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one

C12H12Cl4O — CID 83925029

IUPAC4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one
SMILESCC(=O)CC(C)Cc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl4O/c1-6(3-7(2)17)4-8-11(15)9(13)5-10(14)12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyZENIXVIXAAWSQW-UHFFFAOYSA-N
MW314.04 g/mol
LogP5.46
Rot. Bonds4

About 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one

4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one (PubChem CID 83925029) has the molecular formula C12H12Cl4O and a molecular weight of 314.04 g/mol. Its IUPAC name is 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one
PubChem CID83925029
Molecular FormulaC12H12Cl4O
Molecular Weight314.04 g/mol
Exact Mass311.96
IUPAC Name4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one
SMILESCC(=O)CC(C)Cc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C12H12Cl4O/c1-6(3-7(2)17)4-8-11(15)9(13)5-10(14)12(8)16/h5-6H,3-4H2,1-2H3
InChIKeyZENIXVIXAAWSQW-UHFFFAOYSA-N
XLogP5.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.04
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one?
The IUPAC name of 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one (CID 83925029) is 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one.
What is the SMILES notation for 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one?
The canonical SMILES for 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one is CC(=O)CC(C)Cc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one?
The InChIKey is ZENIXVIXAAWSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl4O/c1-6(3-7(2)17)4-8-11(15)9(13)5-10(14)12(8)16/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one?
4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one has a molecular weight of 314.04 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2,3,5,6-tetrachlorophenyl)pentan-2-one is sourced from PubChem (CID 83925029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).