2-formyl-3,6-dioxocyclohexane-1-carboxylic acid

C8H8O5 — CID 173148649

IUPAC2-formyl-3,6-dioxocyclohexane-1-carboxylic acid
SMILESO=CC1C(=O)CCC(=O)C1C(=O)O
InChIInChI=1S/C8H8O5/c9-3-4-5(10)1-2-6(11)7(4)8(12)13/h3-4,7H,1-2H2,(H,12,13)
InChIKeyIBMOBGBNLXDFHB-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.57
Rot. Bonds2

About 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid

2-formyl-3,6-dioxocyclohexane-1-carboxylic acid (PubChem CID 173148649) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3,6-dioxocyclohexane-1-carboxylic acid
PubChem CID173148649
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name2-formyl-3,6-dioxocyclohexane-1-carboxylic acid
SMILESO=CC1C(=O)CCC(=O)C1C(=O)O
InChIInChI=1S/C8H8O5/c9-3-4-5(10)1-2-6(11)7(4)8(12)13/h3-4,7H,1-2H2,(H,12,13)
InChIKeyIBMOBGBNLXDFHB-UHFFFAOYSA-N
XLogP-0.57
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
(2S)-3-oxothiolane-2-carboxylic acid
CID 70363105
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CID 70595722
3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
CID 66996018
(3S,7R,7aR)-3-formyl-2,2-dimethyl-5-oxo-3,6,7,7a-tetrahydroimidazo[5,1-b][1,3]thiazole-7-carboxylic acid
CID 118501610
2-ethyl-4-oxopiperidine-1,3-dicarboxylic acid
CID 123144252
2-(2-methylpropyl)-3-oxocyclopropane-1-carboxylic acid
CID 70626470
cis-(1S,2R)-3-oxo-2-prop-2-enoxycarbonylcyclopentane-1-carboxylic acid
CID 139699207
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
CID 131850892
cis-(1S,2R)-2-methyl-5-propan-2-ylidenecyclopentane-1-carbaldehyde
CID 131076653
(1S)-2-methyl-5-propan-2-ylidenecyclopentane-1-carboxylic acid
CID 130705836
5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
CID 59475903

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid (CID 173148649) is 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid is O=CC1C(=O)CCC(=O)C1C(=O)O.
What is the InChIKey of 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid?
The InChIKey is IBMOBGBNLXDFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-3-4-5(10)1-2-6(11)7(4)8(12)13/h3-4,7H,1-2H2,(H,12,13).
What are the key properties of 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid?
2-formyl-3,6-dioxocyclohexane-1-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3,6-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 173148649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).