3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal

C11H16O3 — CID 11745566

IUPAC3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
SMILESCCOC1=CC(=O)C(C)(CCC=O)C1
InChIInChI=1S/C11H16O3/c1-3-14-9-7-10(13)11(2,8-9)5-4-6-12/h6-7H,3-5,8H2,1-2H3
InChIKeyOUXCYUUEKVJZHV-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds5

About 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal

3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal (PubChem CID 11745566) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal.

Molecular Properties

Compound Name3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
PubChem CID11745566
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal
SMILESCCOC1=CC(=O)C(C)(CCC=O)C1
InChIInChI=1S/C11H16O3/c1-3-14-9-7-10(13)11(2,8-9)5-4-6-12/h6-7H,3-5,8H2,1-2H3
InChIKeyOUXCYUUEKVJZHV-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4-ethoxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carbaldehyde
CID 129409580
methyl 2-(4-ethoxy-1-methyl-2-oxocyclohex-3-en-1-yl)acetate
CID 11138833
(5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-3-ethoxy-5,6-dimethylcyclohex-2-en-1-one
CID 11346207
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-ethoxy-2-oxocyclohex-3-en-1-yl]acetaldehyde
CID 135028013
3-[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl]propanal
CID 102426540
3-(1-methylcyclopropyl)propanal
CID 22421116
3-ethoxy-2H-furan-5-one
CID 10866347
tert-butyl-(3-ethoxy-5,5-dimethylcyclohex-2-en-1-ylidene)azanium iodide
CID 10861081
5-ethoxy-2,2-dimethylfuran-3-one
CID 13209943
methyl (2S)-4-ethoxy-2-ethyl-6-oxo-3H-pyran-2-carboxylate
CID 102462432
3-ethoxy-2H-thiopyran-5-one
CID 11194474
3-(1,3,5-trimethyl-6-oxocyclohexa-2,4-dien-1-yl)propanal
CID 13237588

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal?
The IUPAC name of 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal (CID 11745566) is 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal.
What is the SMILES notation for 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal?
The canonical SMILES for 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal is CCOC1=CC(=O)C(C)(CCC=O)C1.
What is the InChIKey of 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal?
The InChIKey is OUXCYUUEKVJZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-9-7-10(13)11(2,8-9)5-4-6-12/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal?
3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal has a molecular weight of 196.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-1-methyl-2-oxocyclopent-3-en-1-yl)propanal is sourced from PubChem (CID 11745566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).