diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate

C12H18O5 — CID 15442038

IUPACdiethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
SMILESC=C1CO[C@@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-17-9(12)4/h9H,3,5-7H2,1-2,4H3/t9-/m0/s1
InChIKeyPPZQBLLQWAKUEK-VIFPVBQESA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds4

About diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate

diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate (PubChem CID 15442038) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
PubChem CID15442038
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate
SMILESC=C1CO[C@@H](C)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-17-9(12)4/h9H,3,5-7H2,1-2,4H3/t9-/m0/s1
InChIKeyPPZQBLLQWAKUEK-VIFPVBQESA-N
XLogP1.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
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
Ethyl 2-methoxy-2-methyl-4-methylideneoxolane-3-carboxylate
CID 14110258
Ethyl 5-methyl-3-(2-methylprop-2-en-1-yl)-2-oxo-oxolane-3-carboxylate
CID 129758983
diethyl (5R)-5-ethenyloxolane-3,3-dicarboxylate
CID 134938637
Diethyl 2-methyl-4-methylideneoxolane-3,3-dicarboxylate
CID 134981048
dimethyl (4Z)-4-(2-ethoxy-2-oxoethylidene)-2-methyloxolane-3,3-dicarboxylate
CID 135007420
methyl (3R,5R)-5-ethenyl-3-methyl-2-oxooxolane-3-carboxylate
CID 135075423
methyl (3R,5R)-5-ethenyl-2-oxo-3-prop-2-enyloxolane-3-carboxylate
CID 135075709
1-(3-Methyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 132519026
3-Methyl-3-[1-(3-methylbuta-1,3-dien-2-yloxy)ethyl]oxolan-2-one
CID 165162707
1-[(3R)-3-methyl-2-oxooxolan-3-yl]ethyl 2-methylprop-2-enoate
CID 166649248
1-(3-Ethyl-2-oxooxolan-3-yl)ethyl 2-methylprop-2-enoate
CID 166866898

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate (CID 15442038) is diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate is C=C1CO[C@@H](C)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate?
The InChIKey is PPZQBLLQWAKUEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18O5/c1-5-15-10(13)12(11(14)16-6-2)8(3)7-17-9(12)4/h9H,3,5-7H2,1-2,4H3/t9-/m0/s1.
What are the key properties of diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate?
diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-methyl-4-methylideneoxolane-3,3-dicarboxylate is sourced from PubChem (CID 15442038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).