ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate

C12H18O4 — CID 170616100

IUPACethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3
InChIKeyLZOVDUPGCFIFRH-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate

ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate (PubChem CID 170616100) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
PubChem CID170616100
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(C)C(=O)O1
InChIInChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3
InChIKeyLZOVDUPGCFIFRH-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate 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

2-methoxyethyl (3R,4R)-4-ethenyl-3-ethyl-2-oxoheptanoate
CID 10858095
[(1R,2R,4E,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 11218627
[(1R,2R,4Z,7R)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 15545199
2-methoxyethyl (3S,4R)-4-ethenyl-3-ethyl-2-oxoheptanoate
CID 101004436
[(2R,4E)-2-methyl-8-oxo-11-oxabicyclo[5.3.1]undec-4-en-2-yl] acetate
CID 134856987
(3R,5R)-6-(but-3-en-2-yl)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 154731534
4-Acetylnon-8-enyl 2-methoxyacetate
CID 58838628
5-Acetylnon-8-enyl 2-methoxyacetate
CID 58838632
5-Acetyloct-7-enyl 2-methoxypropanoate
CID 59857917
3,3-Bis(non-8-enyl)-1,4-dioxane-2,5-dione
CID 68794332
(5R)-6-[(1S)-1-methoxyprop-2-enyl]-3,5-dimethyloxan-2-one
CID 91180087
(5R)-3,5-dimethyl-6-prop-2-enyloxan-2-one
CID 142114740

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate (CID 170616100) is ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate is C=CCC1(C(=O)OCC)CCC(C)C(=O)O1.
What is the InChIKey of ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is LZOVDUPGCFIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-7-12(11(14)15-5-2)8-6-9(3)10(13)16-12/h4,9H,1,5-8H2,2-3H3.
What are the key properties of ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate?
ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-oxo-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 170616100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).