dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate

C12H16O5 — CID 44517914

IUPACdimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(=C)CO1
InChIInChI=1S/C12H16O5/c1-5-9-6-12(10(13)15-3,11(14)16-4)8(2)7-17-9/h5,9H,1-2,6-7H2,3-4H3
InChIKeySPIJMIWUFPBVOR-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.85
Rot. Bonds3

About dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate

dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate (PubChem CID 44517914) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate
PubChem CID44517914
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namedimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate
SMILESC=CC1CC(C(=O)OC)(C(=O)OC)C(=C)CO1
InChIInChI=1S/C12H16O5/c1-5-9-6-12(10(13)15-3,11(14)16-4)8(2)7-17-9/h5,9H,1-2,6-7H2,3-4H3
InChIKeySPIJMIWUFPBVOR-UHFFFAOYSA-N
XLogP0.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Diethyl 4-methylidene-2-propan-2-yloxolane-3,3-dicarboxylate
CID 11108412
Dimethyl 2-ethenyloxane-3,3-dicarboxylate
CID 15437503
diethyl (5R)-5-ethenyloxolane-3,3-dicarboxylate
CID 134938637
methyl (3R,5R)-5-ethenyl-2-oxo-3-prop-2-enyloxolane-3-carboxylate
CID 135075709
Bis(prop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777510
Bis(2-methylprop-2-enyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777520
Bis(2-methylidenebutyl) 2-prop-2-enyl-2-propylpropanedioate
CID 171777539
methyl (4R,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
CID 10978004
methyl (4R,5S,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
CID 11021436
methyl (4R,5S,6S)-4-ethenyl-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxane-5-carboxylate
CID 11139683
Diethyl 2-ethenyl-6-methylideneoxane-4,4-dicarboxylate
CID 14040263
1-O-but-3-en-2-yl 3-O-ethyl 2-butyl-2-methylpropanedioate
CID 20446502

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate?
The IUPAC name of dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate (CID 44517914) is dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate?
The canonical SMILES for dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate is C=CC1CC(C(=O)OC)(C(=O)OC)C(=C)CO1.
What is the InChIKey of dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate?
The InChIKey is SPIJMIWUFPBVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-5-9-6-12(10(13)15-3,11(14)16-4)8(2)7-17-9/h5,9H,1-2,6-7H2,3-4H3.
What are the key properties of dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate?
dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethenyl-5-methylideneoxane-4,4-dicarboxylate is sourced from PubChem (CID 44517914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).