3-(2-ethoxy-4-oxocyclopentyl)but-2-enal

C11H16O3 — CID 139608717

IUPAC3-(2-ethoxy-4-oxocyclopentyl)but-2-enal
SMILESCCOC1CC(=O)CC1C(C)=CC=O
InChIInChI=1S/C11H16O3/c1-3-14-11-7-9(13)6-10(11)8(2)4-5-12/h4-5,10-11H,3,6-7H2,1-2H3
InChIKeyRVDIHWAVOCFGBX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.52
Rot. Bonds4

About 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal

3-(2-ethoxy-4-oxocyclopentyl)but-2-enal (PubChem CID 139608717) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal.

Molecular Properties

Compound Name3-(2-ethoxy-4-oxocyclopentyl)but-2-enal
PubChem CID139608717
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2-ethoxy-4-oxocyclopentyl)but-2-enal
SMILESCCOC1CC(=O)CC1C(C)=CC=O
InChIInChI=1S/C11H16O3/c1-3-14-11-7-9(13)6-10(11)8(2)4-5-12/h4-5,10-11H,3,6-7H2,1-2H3
InChIKeyRVDIHWAVOCFGBX-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2S,5Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-5-(2-oxoethylidene)cyclopentyl]acetaldehyde
CID 134841645
[2-(3-Methylbut-2-enyl)-3-oxocyclopentyl] acetate
CID 68133540
2-Methyl-3-(5-oxo-2-propoxycyclohexyl)prop-2-enal
CID 139608748
2-Methyl-3-(4-oxo-2-trimethylsilyloxycyclopentyl)but-2-enal
CID 139608750
(4Z)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 45082990
[4-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl] acetate
CID 68134260
[4-Oxo-2-(3-oxooct-1-enyl)cyclopentyl] acetate
CID 68134265
4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 71439427
Cyclopenten-1-yl-(2-methyloxolan-3-yl)methanone
CID 79758236
(3aS,4Z,6aR)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495746
(3aR,4Z,6aR)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495747
(3aS,4Z,6aS)-4-ethylidene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-5-one
CID 93495748

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal?
The IUPAC name of 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal (CID 139608717) is 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal.
What is the SMILES notation for 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal?
The canonical SMILES for 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal is CCOC1CC(=O)CC1C(C)=CC=O.
What is the InChIKey of 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal?
The InChIKey is RVDIHWAVOCFGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-14-11-7-9(13)6-10(11)8(2)4-5-12/h4-5,10-11H,3,6-7H2,1-2H3.
What are the key properties of 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal?
3-(2-ethoxy-4-oxocyclopentyl)but-2-enal has a molecular weight of 196.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-oxocyclopentyl)but-2-enal is sourced from PubChem (CID 139608717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).