cyclohexanone;oxaldehydic acid

C8H12O4 — CID 88617286

IUPACcyclohexanone;oxaldehydic acid
SMILESO=C1CCCCC1.O=CC(=O)O
InChIInChI=1S/C6H10O.C2H2O3/c7-6-4-2-1-3-5-6;3-1-2(4)5/h1-5H2;1H,(H,4,5)
InChIKeyKJFNRYJRTDQFGW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.79
Rot. Bonds1

About cyclohexanone;oxaldehydic acid

cyclohexanone;oxaldehydic acid (PubChem CID 88617286) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is cyclohexanone;oxaldehydic acid.

Molecular Properties

Compound Namecyclohexanone;oxaldehydic acid
PubChem CID88617286
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namecyclohexanone;oxaldehydic acid
SMILESO=C1CCCCC1.O=CC(=O)O
InChIInChI=1S/C6H10O.C2H2O3/c7-6-4-2-1-3-5-6;3-1-2(4)5/h1-5H2;1H,(H,4,5)
InChIKeyKJFNRYJRTDQFGW-UHFFFAOYSA-N
XLogP0.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexanone;oxaldehydic acid?
The IUPAC name of cyclohexanone;oxaldehydic acid (CID 88617286) is cyclohexanone;oxaldehydic acid.
What is the SMILES notation for cyclohexanone;oxaldehydic acid?
The canonical SMILES for cyclohexanone;oxaldehydic acid is O=C1CCCCC1.O=CC(=O)O.
What is the InChIKey of cyclohexanone;oxaldehydic acid?
The InChIKey is KJFNRYJRTDQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C2H2O3/c7-6-4-2-1-3-5-6;3-1-2(4)5/h1-5H2;1H,(H,4,5).
What are the key properties of cyclohexanone;oxaldehydic acid?
cyclohexanone;oxaldehydic acid has a molecular weight of 172.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;oxaldehydic acid is sourced from PubChem (CID 88617286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).