3-ethyl-4-propylideneoxolane-2,5-dione

C9H12O3 — CID 156772375

IUPAC3-ethyl-4-propylideneoxolane-2,5-dione
SMILESCCC=C1C(=O)OC(=O)C1CC
InChIInChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3
InChIKeyKPLFFCVSWQFGCE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.43
Rot. Bonds2

About 3-ethyl-4-propylideneoxolane-2,5-dione

3-ethyl-4-propylideneoxolane-2,5-dione (PubChem CID 156772375) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-ethyl-4-propylideneoxolane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-4-propylideneoxolane-2,5-dione
PubChem CID156772375
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-ethyl-4-propylideneoxolane-2,5-dione
SMILESCCC=C1C(=O)OC(=O)C1CC
InChIInChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3
InChIKeyKPLFFCVSWQFGCE-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-ethyl-4H-isochromene-1,3-dione
CID 98468505
3-(2-phenylethenyl)-4-propylideneoxolane-2,5-dione
CID 57149375
3-but-2-enyl-4-ethylideneoxolane-2,5-dione
CID 123358413
3-[(E)-pent-2-enyl]oxetane-2,4-dione
CID 156873606
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
2,5-diethyl-1,3-dioxane-4,6-dione
CID 162700878
(3E)-5-methyl-3-propylideneoxolan-2-one
CID 10820611
3-ethyl-4,5,6,7-tetramethyl-3H-1-benzofuran-2-one
CID 54518056
(4Z)-4-heptadecylidene-3-tetradecyloxetan-2-one
CID 22833450
3-hexadecyl-4-undecylideneoxetan-2-one
CID 71342260
(1R,3E,4S)-1,7,7-trimethyl-3-propylidenebicyclo[2.2.1]heptan-2-one
CID 7159050
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-propylideneoxolane-2,5-dione?
The IUPAC name of 3-ethyl-4-propylideneoxolane-2,5-dione (CID 156772375) is 3-ethyl-4-propylideneoxolane-2,5-dione.
What is the SMILES notation for 3-ethyl-4-propylideneoxolane-2,5-dione?
The canonical SMILES for 3-ethyl-4-propylideneoxolane-2,5-dione is CCC=C1C(=O)OC(=O)C1CC.
What is the InChIKey of 3-ethyl-4-propylideneoxolane-2,5-dione?
The InChIKey is KPLFFCVSWQFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-5-7-6(4-2)8(10)12-9(7)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-4-propylideneoxolane-2,5-dione?
3-ethyl-4-propylideneoxolane-2,5-dione has a molecular weight of 168.19 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-propylideneoxolane-2,5-dione is sourced from PubChem (CID 156772375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).