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

C8H4Cl4O4 — CID 23031684

IUPAC2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14)
InChIKeyMHYSLYZYYXWAGI-UHFFFAOYSA-N
MW305.93 g/mol
LogP2.15
Rot. Bonds2

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

2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid (PubChem CID 23031684) has the molecular formula C8H4Cl4O4 and a molecular weight of 305.93 g/mol. Its IUPAC name is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
PubChem CID23031684
Molecular FormulaC8H4Cl4O4
Molecular Weight305.93 g/mol
Exact Mass303.89
IUPAC Name2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
SMILESO=C(O)CC1(O)C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14)
InChIKeyMHYSLYZYYXWAGI-UHFFFAOYSA-N
XLogP2.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.93
LogP ≤ 52.15
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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Related Compounds

(2Z)-2,3-dichloro-4-oxohex-2-enedioic acid
CID 131873929
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 14726964
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid
CID 23031677
Ethyl (2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 57465818
2-(2,3,5,6-Tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
CID 66650829
2-(2,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031676
2-(3,5-Dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031682
2-(2,3,5,6-Tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
CID 23031683
(E)-2,3-dichloro-4-oxohex-2-enedioic acid
CID 45479658

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
The IUPAC name of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid (CID 23031684) is 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
The canonical SMILES for 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid is O=C(O)CC1(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)acetic acid?
The InChIKey is MHYSLYZYYXWAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl4O4/c9-3-5(15)4(10)7(12)8(16,6(3)11)1-2(13)14/h16H,1H2,(H,13,14).
What are the key properties of 2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid?
2-(2,3,5,6-tetrachloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid has a molecular weight of 305.93 g/mol, XLogP of 2.15, 2 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)acetic acid is sourced from PubChem (CID 23031684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).