6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid

C7H8O5 — CID 142979886

IUPAC6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(OO)CC1
InChIInChI=1S/C7H8O5/c8-4-1-2-6(12-11)5(3-4)7(9)10/h3,6,11H,1-2H2,(H,9,10)
InChIKeyINLCLGVXGZFWGA-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.22
Rot. Bonds2

About 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid

6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid (PubChem CID 142979886) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid
PubChem CID142979886
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C1C=C(C(=O)O)C(OO)CC1
InChIInChI=1S/C7H8O5/c8-4-1-2-6(12-11)5(3-4)7(9)10/h3,6,11H,1-2H2,(H,9,10)
InChIKeyINLCLGVXGZFWGA-UHFFFAOYSA-N
XLogP0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
(2-methyl-4-oxocyclohex-2-en-1-yl) acetate
CID 10986648
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
6-(2,3-dichlorophenyl)-3-oxocyclohexene-1-carboxylic acid
CID 134101613
3-(2-methoxy-4-oxocyclohex-2-en-1-yl)butanoic acid
CID 123805338
5-formylcyclopentene-1-carboxylic acid
CID 57195870
(4S)-4-hydroxy-3-methylcyclohex-2-en-1-one
CID 11550009
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131
2-[(2S,8aS)-6-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl]acetic acid
CID 139072688
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
4-(5-oxopyrrolidin-2-yl)benzoic acid
CID 126804612

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid (CID 142979886) is 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid is O=C1C=C(C(=O)O)C(OO)CC1.
What is the InChIKey of 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is INLCLGVXGZFWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-4-1-2-6(12-11)5(3-4)7(9)10/h3,6,11H,1-2H2,(H,9,10).
What are the key properties of 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid?
6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 142979886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).