6-oxocyclohexene-1-carbaldehyde

C7H8O2 — CID 11007892

IUPAC6-oxocyclohexene-1-carbaldehyde
SMILESO=CC1=CCCCC1=O
InChIInChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h3,5H,1-2,4H2
InChIKeyVOUQDDAFSYBEKB-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.86
Rot. Bonds1

About 6-oxocyclohexene-1-carbaldehyde

6-oxocyclohexene-1-carbaldehyde (PubChem CID 11007892) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 6-oxocyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name6-oxocyclohexene-1-carbaldehyde
PubChem CID11007892
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name6-oxocyclohexene-1-carbaldehyde
SMILESO=CC1=CCCCC1=O
InChIInChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h3,5H,1-2,4H2
InChIKeyVOUQDDAFSYBEKB-UHFFFAOYSA-N
XLogP0.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxocyclohexene-1-carbaldehyde?
The IUPAC name of 6-oxocyclohexene-1-carbaldehyde (CID 11007892) is 6-oxocyclohexene-1-carbaldehyde.
What is the SMILES notation for 6-oxocyclohexene-1-carbaldehyde?
The canonical SMILES for 6-oxocyclohexene-1-carbaldehyde is O=CC1=CCCCC1=O.
What is the InChIKey of 6-oxocyclohexene-1-carbaldehyde?
The InChIKey is VOUQDDAFSYBEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h3,5H,1-2,4H2.
What are the key properties of 6-oxocyclohexene-1-carbaldehyde?
6-oxocyclohexene-1-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxocyclohexene-1-carbaldehyde is sourced from PubChem (CID 11007892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).