ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate

C10H14O4 — CID 14492019

IUPACethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate
SMILESC=CC1COC(=O)C1(C)C(=O)OCC
InChIInChI=1S/C10H14O4/c1-4-7-6-14-9(12)10(7,3)8(11)13-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyGXQXNTKCSIQOEX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds3

About ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate

ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate (PubChem CID 14492019) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate
PubChem CID14492019
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate
SMILESC=CC1COC(=O)C1(C)C(=O)OCC
InChIInChI=1S/C10H14O4/c1-4-7-6-14-9(12)10(7,3)8(11)13-5-2/h4,7H,1,5-6H2,2-3H3
InChIKeyGXQXNTKCSIQOEX-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11009713
Propanedioic acid, methyl(1-methyl-2-propenyl)-, diethyl ester
CID 11481579
ethyl (3S,4R)-4-octa-1,2-dienyl-2-oxooxolane-3-carboxylate
CID 102431339
beta-(1-Ethoxyvinyl)-alpha-ethoxycarbonyl-gamma-butyrolactone
CID 129870837
1-Ethoxycarbonyl-3-oxabicyclo[3.3.0]-6-octen-2-one
CID 129878762
methyl (3S,4R)-4-ethenyl-2-oxooxolane-3-carboxylate
CID 135010058
Ethyl 4-ethenyl-2,2,3-trifluorooxolane-3-carboxylate
CID 10585207
diethyl 2-[(E)-3-methylbut-1-enyl]-2-propan-2-ylpropanedioate
CID 5381979
diethyl 2-[(E)-pent-1-enyl]-2-propan-2-ylpropanedioate
CID 5385614
1-O-ethyl 3-O-methyl 2-(2-methylbut-3-en-2-yl)propanedioate
CID 20066249
ethyl (4R)-2-oxo-4-prop-2-enyloxolane-3-carboxylate
CID 23583034
Tetrahydro-3-(2-propen-1-yl)-3-furancarboxylic acid methyl ester
CID 124179650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate (CID 14492019) is ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate is C=CC1COC(=O)C1(C)C(=O)OCC.
What is the InChIKey of ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is GXQXNTKCSIQOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-7-6-14-9(12)10(7,3)8(11)13-5-2/h4,7H,1,5-6H2,2-3H3.
What are the key properties of ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate?
ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethenyl-3-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 14492019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).