2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid

C10H10Cl2O4 — CID 66650693

IUPAC2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)C=C(Cl)C(=O)C=C1Cl
InChIInChI=1S/C10H10Cl2O4/c1-2-5(9(14)15)10(16)4-6(11)7(13)3-8(10)12/h3-5,16H,2H2,1H3,(H,14,15)
InChIKeyHWPSTFUAQMUZOP-UHFFFAOYSA-N
MW265.09 g/mol
LogP1.66
Rot. Bonds3

About 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid

2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid (PubChem CID 66650693) has the molecular formula C10H10Cl2O4 and a molecular weight of 265.09 g/mol. Its IUPAC name is 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
PubChem CID66650693
Molecular FormulaC10H10Cl2O4
Molecular Weight265.09 g/mol
Exact Mass264.00
IUPAC Name2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid
SMILESCCC(C(=O)O)C1(O)C=C(Cl)C(=O)C=C1Cl
InChIInChI=1S/C10H10Cl2O4/c1-2-5(9(14)15)10(16)4-6(11)7(13)3-8(10)12/h3-5,16H,2H2,1H3,(H,14,15)
InChIKeyHWPSTFUAQMUZOP-UHFFFAOYSA-N
XLogP1.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.09
LogP ≤ 51.66
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-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The IUPAC name of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid (CID 66650693) is 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid.
What is the SMILES notation for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The canonical SMILES for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid is CCC(C(=O)O)C1(O)C=C(Cl)C(=O)C=C1Cl.
What is the InChIKey of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
The InChIKey is HWPSTFUAQMUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2O4/c1-2-5(9(14)15)10(16)4-6(11)7(13)3-8(10)12/h3-5,16H,2H2,1H3,(H,14,15).
What are the key properties of 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid?
2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid has a molecular weight of 265.09 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)butanoic acid is sourced from PubChem (CID 66650693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).