ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate

C12H18O6 — CID 162397066

IUPACethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate
SMILESCCCC(=O)OCC1CC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C12H18O6/c1-3-5-10(13)17-7-8-6-9(12(15)18-8)11(14)16-4-2/h8-9H,3-7H2,1-2H3
InChIKeyRGEJVBMZBKDFKV-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.82
Rot. Bonds6

About ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate

ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate (PubChem CID 162397066) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate
PubChem CID162397066
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate
SMILESCCCC(=O)OCC1CC(C(=O)OCC)C(=O)O1
InChIInChI=1S/C12H18O6/c1-3-5-10(13)17-7-8-6-9(12(15)18-8)11(14)16-4-2/h8-9H,3-7H2,1-2H3
InChIKeyRGEJVBMZBKDFKV-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate (CID 162397066) is ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate is CCCC(=O)OCC1CC(C(=O)OCC)C(=O)O1.
What is the InChIKey of ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate?
The InChIKey is RGEJVBMZBKDFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-3-5-10(13)17-7-8-6-9(12(15)18-8)11(14)16-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate?
ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butanoyloxymethyl)-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 162397066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).