2-oxocyclohexane-1,4-dicarboxylic acid

C8H10O5 — CID 141265494

IUPAC2-oxocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(=O)C1
InChIInChI=1S/C8H10O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMFOFJKVCNIFHDE-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.14
Rot. Bonds2

About 2-oxocyclohexane-1,4-dicarboxylic acid

2-oxocyclohexane-1,4-dicarboxylic acid (PubChem CID 141265494) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-oxocyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name2-oxocyclohexane-1,4-dicarboxylic acid
PubChem CID141265494
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-oxocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CCC(C(=O)O)C(=O)C1
InChIInChI=1S/C8H10O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13)
InChIKeyMFOFJKVCNIFHDE-UHFFFAOYSA-N
XLogP0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-Cyclohexanedicarboxylic acid
CID 14106
Prohexadione
CID 184900
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester
CID 94866
Cyclohexanecarboxylicacid, 4-(cyclopropylcarbonyl)-3,5-dioxo-
CID 17990286
(1R)-3-Oxocyclohexane-1-carboxylic acid
CID 12924365
3-Oxocyclohexane-1-carboxylic acid
CID 2760252
4-Cyclohexyl-4-oxobutyric acid
CID 10797582
2-Oxocyclohexanecarboxylic acid
CID 9942171
(1S)-3-Oxocyclohexane-1-carboxylic acid
CID 12924366
4-(Trans-4-methylcyclohexyl)-4-oxobutanoic acid
CID 6919096
4-(4-Ethylcyclohexyl)-4-oxobutanoic acid
CID 10536515
2-Oxo-2-(2-oxocyclohexyl)acetic acid
CID 102487

Frequently Asked Questions

What is the IUPAC name of 2-oxocyclohexane-1,4-dicarboxylic acid?
The IUPAC name of 2-oxocyclohexane-1,4-dicarboxylic acid (CID 141265494) is 2-oxocyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for 2-oxocyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for 2-oxocyclohexane-1,4-dicarboxylic acid is O=C(O)C1CCC(C(=O)O)C(=O)C1.
What is the InChIKey of 2-oxocyclohexane-1,4-dicarboxylic acid?
The InChIKey is MFOFJKVCNIFHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h4-5H,1-3H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxocyclohexane-1,4-dicarboxylic acid?
2-oxocyclohexane-1,4-dicarboxylic acid has a molecular weight of 186.16 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxocyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 141265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).