1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

C7H7O4- — CID 52940166

IUPAC1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1(O)C=CCCC1=O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1
InChIKeyWEZWWZKUBQCMBL-UHFFFAOYSA-M
MW155.13 g/mol
LogP-1.61
Rot. Bonds1

About 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (PubChem CID 52940166) has the molecular formula C7H7O4- and a molecular weight of 155.13 g/mol. Its IUPAC name is 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
PubChem CID52940166
Molecular FormulaC7H7O4-
Molecular Weight155.13 g/mol
Exact Mass155.03
IUPAC Name1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
SMILESO=C([O-])C1(O)C=CCCC1=O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1
InChIKeyWEZWWZKUBQCMBL-UHFFFAOYSA-M
XLogP-1.61
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.13
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate (CID 52940166) is 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is O=C([O-])C1(O)C=CCCC1=O.
What is the InChIKey of 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is WEZWWZKUBQCMBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1.
What are the key properties of 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate?
1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 155.13 g/mol, XLogP of -1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 52940166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).