3-oxocyclohexene-1-carbaldehyde

C7H8O2 — CID 13245314

IUPAC3-oxocyclohexene-1-carbaldehyde
SMILESO=CC1=CC(=O)CCC1
InChIInChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h4-5H,1-3H2
InChIKeyNZIDLHOGOMBBEE-UHFFFAOYSA-N
MW124.14 g/mol
LogP0.86
Rot. Bonds1

About 3-oxocyclohexene-1-carbaldehyde

3-oxocyclohexene-1-carbaldehyde (PubChem CID 13245314) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 3-oxocyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3-oxocyclohexene-1-carbaldehyde
PubChem CID13245314
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name3-oxocyclohexene-1-carbaldehyde
SMILESO=CC1=CC(=O)CCC1
InChIInChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h4-5H,1-3H2
InChIKeyNZIDLHOGOMBBEE-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxocyclohexene-1-carbaldehyde?
The IUPAC name of 3-oxocyclohexene-1-carbaldehyde (CID 13245314) is 3-oxocyclohexene-1-carbaldehyde.
What is the SMILES notation for 3-oxocyclohexene-1-carbaldehyde?
The canonical SMILES for 3-oxocyclohexene-1-carbaldehyde is O=CC1=CC(=O)CCC1.
What is the InChIKey of 3-oxocyclohexene-1-carbaldehyde?
The InChIKey is NZIDLHOGOMBBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h4-5H,1-3H2.
What are the key properties of 3-oxocyclohexene-1-carbaldehyde?
3-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 3-oxocyclohexene-1-carbaldehyde is sourced from PubChem (CID 13245314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).