1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid

C7H8O4 — CID 10057750

IUPAC1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(O)CC=CCC1=O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-2,11H,3-4H2,(H,9,10)
InChIKeyBJICXOWZTKOUCF-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.28
Rot. Bonds1

About 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid

1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 10057750) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID10057750
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1(O)CC=CCC1=O
InChIInChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-2,11H,3-4H2,(H,9,10)
InChIKeyBJICXOWZTKOUCF-UHFFFAOYSA-N
XLogP-0.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxy-6-oxocyclohex-2-ene-1-carboxylate
CID 52940166
1-Hydroxy-6-oxo-2-cyclohexene-1-carboxylic acid
CID 52940167
4-Fluoro-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 68716919
(1S)-1-hydroxycyclohex-3-ene-1-carboxylic acid
CID 25068053
methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
CID 130636775
6-Oxocyclohex-3-ene-1-carboxylic acid
CID 22219684
1-Hydroxycyclohex-3-ene-1-carboxylic acid
CID 23089661
(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
CID 54139067
(2S)-2-hydroxy-2-propanoylhex-5-enoic acid
CID 87923944
1,6,6-Trihydroxycyclohex-2-ene-1-carboxylic acid
CID 151494913
1-Hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 172796847
(1R)-1-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 10844626

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid (CID 10057750) is 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid is O=C(O)C1(O)CC=CCC1=O.
What is the InChIKey of 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is BJICXOWZTKOUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-2,11H,3-4H2,(H,9,10).
What are the key properties of 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid?
1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10057750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).