2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid

C10H8Cl4O4 — CID 66650829

IUPAC2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C10H8Cl4O4/c1-2-3(9(16)17)10(18)7(13)4(11)6(15)5(12)8(10)14/h3,18H,2H2,1H3,(H,16,17)
InChIKeyQPNUWOVLGXSTGB-UHFFFAOYSA-N
MW333.98 g/mol
LogP2.79
Rot. Bonds3

About 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid

2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid (PubChem CID 66650829) has the molecular formula C10H8Cl4O4 and a molecular weight of 333.98 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
PubChem CID66650829
Molecular FormulaC10H8Cl4O4
Molecular Weight333.98 g/mol
Exact Mass331.92
IUPAC Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C10H8Cl4O4/c1-2-3(9(16)17)10(18)7(13)4(11)6(15)5(12)8(10)14/h3,18H,2H2,1H3,(H,16,17)
InChIKeyQPNUWOVLGXSTGB-UHFFFAOYSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.98
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The IUPAC name of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid (CID 66650829) is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The canonical SMILES for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid is CCC(C(=O)O)C1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The InChIKey is QPNUWOVLGXSTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl4O4/c1-2-3(9(16)17)10(18)7(13)4(11)6(15)5(12)8(10)14/h3,18H,2H2,1H3,(H,16,17).
What are the key properties of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid has a molecular weight of 333.98 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 66650829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).