dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate

C11H16O5 — CID 102257203

IUPACdimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate
SMILESC/C=C1/COCC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-4-7-5-16-6-8(7)9(10(12)14-2)11(13)15-3/h4,8-9H,5-6H2,1-3H3/b7-4-
InChIKeyMLFKGFBDKHNAEW-DAXSKMNVSA-N
MW228.24 g/mol
LogP0.54
Rot. Bonds3

About dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate

dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate (PubChem CID 102257203) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate
PubChem CID102257203
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namedimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate
SMILESC/C=C1/COCC1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O5/c1-4-7-5-16-6-8(7)9(10(12)14-2)11(13)15-3/h4,8-9H,5-6H2,1-3H3/b7-4-
InChIKeyMLFKGFBDKHNAEW-DAXSKMNVSA-N
XLogP0.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.54
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate (CID 102257203) is dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate is C/C=C1/COCC1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate?
The InChIKey is MLFKGFBDKHNAEW-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-7-5-16-6-8(7)9(10(12)14-2)11(13)15-3/h4,8-9H,5-6H2,1-3H3/b7-4-.
What are the key properties of dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate?
dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate has a molecular weight of 228.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4E)-4-ethylideneoxolan-3-yl]propanedioate is sourced from PubChem (CID 102257203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).