ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate

C12H18O3 — CID 15416620

IUPACethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate
SMILESC=CCC1OCCC/C1=C\C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-6-11-10(7-5-8-15-11)9-12(13)14-4-2/h3,9,11H,1,4-8H2,2H3/b10-9+
InChIKeyYIUMVBIABGUHFN-MDZDMXLPSA-N
MW210.27 g/mol
LogP2.23
Rot. Bonds4

About ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate

ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate (PubChem CID 15416620) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate
PubChem CID15416620
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate
SMILESC=CCC1OCCC/C1=C\C(=O)OCC
InChIInChI=1S/C12H18O3/c1-3-6-11-10(7-5-8-15-11)9-12(13)14-4-2/h3,9,11H,1,4-8H2,2H3/b10-9+
InChIKeyYIUMVBIABGUHFN-MDZDMXLPSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate 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

ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
2-(2-ethoxy-2-oxoethylidene)cyclohexane-1-carboxylic acid
CID 137371720
ethyl (2Z)-2-(2-tert-butylcyclopentylidene)acetate
CID 165488646
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]acetate
CID 59077267
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047
ethyl (2Z)-2-[(4R)-4-[(E)-but-1-enyl]oxolan-3-ylidene]acetate
CID 135057114
ethane;ethyl (2Z)-2-(oxolan-3-ylidene)acetate
CID 153402357
ethyl (2E)-2-[2-(4-methylphenoxy)cyclohexylidene]acetate
CID 11097752
ethyl (2Z)-2-(6-bicyclo[3.2.0]hept-2-enylidene)acetate
CID 13062610
ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate (CID 15416620) is ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate is C=CCC1OCCC/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate?
The InChIKey is YIUMVBIABGUHFN-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-6-11-10(7-5-8-15-11)9-12(13)14-4-2/h3,9,11H,1,4-8H2,2H3/b10-9+.
What are the key properties of ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate?
ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-prop-2-enyloxan-3-ylidene)acetate is sourced from PubChem (CID 15416620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).