cyclohexane-1,2-dione;propanedioic acid

C9H12O6 — CID 174543670

IUPACcyclohexane-1,2-dione;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C1CCCCC1=O
InChIInChI=1S/C6H8O2.C3H4O4/c7-5-3-1-2-4-6(5)8;4-2(5)1-3(6)7/h1-4H2;1H2,(H,4,5)(H,6,7)
InChIKeyJBQSCCJPDFNNTD-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.24
Rot. Bonds2

About cyclohexane-1,2-dione;propanedioic acid

cyclohexane-1,2-dione;propanedioic acid (PubChem CID 174543670) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is cyclohexane-1,2-dione;propanedioic acid.

Molecular Properties

Compound Namecyclohexane-1,2-dione;propanedioic acid
PubChem CID174543670
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namecyclohexane-1,2-dione;propanedioic acid
SMILESO=C(O)CC(=O)O.O=C1CCCCC1=O
InChIInChI=1S/C6H8O2.C3H4O4/c7-5-3-1-2-4-6(5)8;4-2(5)1-3(6)7/h1-4H2;1H2,(H,4,5)(H,6,7)
InChIKeyJBQSCCJPDFNNTD-UHFFFAOYSA-N
XLogP0.24
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze cyclohexane-1,2-dione;propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2-dione;propanedioic acid?
The IUPAC name of cyclohexane-1,2-dione;propanedioic acid (CID 174543670) is cyclohexane-1,2-dione;propanedioic acid.
What is the SMILES notation for cyclohexane-1,2-dione;propanedioic acid?
The canonical SMILES for cyclohexane-1,2-dione;propanedioic acid is O=C(O)CC(=O)O.O=C1CCCCC1=O.
What is the InChIKey of cyclohexane-1,2-dione;propanedioic acid?
The InChIKey is JBQSCCJPDFNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C3H4O4/c7-5-3-1-2-4-6(5)8;4-2(5)1-3(6)7/h1-4H2;1H2,(H,4,5)(H,6,7).
What are the key properties of cyclohexane-1,2-dione;propanedioic acid?
cyclohexane-1,2-dione;propanedioic acid has a molecular weight of 216.19 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2-dione;propanedioic acid is sourced from PubChem (CID 174543670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).