3-(6-oxocyclohexen-1-yl)propanal

C9H12O2 — CID 11564504

IUPAC3-(6-oxocyclohexen-1-yl)propanal
SMILESO=CCCC1=CCCCC1=O
InChIInChI=1S/C9H12O2/c10-7-3-5-8-4-1-2-6-9(8)11/h4,7H,1-3,5-6H2
InChIKeyDKUGAQZAJRIDNN-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.64
Rot. Bonds3

About 3-(6-oxocyclohexen-1-yl)propanal

3-(6-oxocyclohexen-1-yl)propanal (PubChem CID 11564504) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-(6-oxocyclohexen-1-yl)propanal.

Molecular Properties

Compound Name3-(6-oxocyclohexen-1-yl)propanal
PubChem CID11564504
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-(6-oxocyclohexen-1-yl)propanal
SMILESO=CCCC1=CCCCC1=O
InChIInChI=1S/C9H12O2/c10-7-3-5-8-4-1-2-6-9(8)11/h4,7H,1-3,5-6H2
InChIKeyDKUGAQZAJRIDNN-UHFFFAOYSA-N
XLogP1.64
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(6-oxocyclohexen-1-yl)propanal with MolForge

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

Launch Full Analysis

Related Compounds

1-Cyclohexene-1-carboxaldehyde
CID 5184540
(E)-Cyclooct-1-enecarbaldehyde
CID 11073501
1-Cycloheptene-1-carboxaldehyde
CID 4250217
Isorobinal
CID 73222914
3-Oxo-1-cyclohexene-1-carbaldehyde
CID 13245314
Bmigepqyqcumgg-duxpyhpusa-
CID 13695772
(Z)-3-(3-oxo-1-cyclohexenyl)-acrylaldehyde
CID 13695773
(Z)-3-(3-oxocyclohepten-1-yl)prop-2-enal
CID 13815133
3-(5-Isopropenyl-2-methyl-1-oxo-2-cyclohexen-6-yl)-propanal
CID 129705619
3-Oxo-1-cyclohexene butanal
CID 10329663
6-Oxocyclohexene-1-carbaldehyde
CID 11007892
3-Acetyl-2-cyclo-hexenone
CID 11147755

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxocyclohexen-1-yl)propanal?
The IUPAC name of 3-(6-oxocyclohexen-1-yl)propanal (CID 11564504) is 3-(6-oxocyclohexen-1-yl)propanal.
What is the SMILES notation for 3-(6-oxocyclohexen-1-yl)propanal?
The canonical SMILES for 3-(6-oxocyclohexen-1-yl)propanal is O=CCCC1=CCCCC1=O.
What is the InChIKey of 3-(6-oxocyclohexen-1-yl)propanal?
The InChIKey is DKUGAQZAJRIDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-7-3-5-8-4-1-2-6-9(8)11/h4,7H,1-3,5-6H2.
What are the key properties of 3-(6-oxocyclohexen-1-yl)propanal?
3-(6-oxocyclohexen-1-yl)propanal has a molecular weight of 152.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxocyclohexen-1-yl)propanal is sourced from PubChem (CID 11564504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).