ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate

C13H20O6 — CID 12008546

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(C)(C)OC1=O
InChIInChI=1S/C13H20O6/c1-5-17-9(14)7-13(10(15)18-6-2)8-12(3,4)19-11(13)16/h5-8H2,1-4H3
InChIKeyBWKBEZRTTBWTAF-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.21
Rot. Bonds5

About ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate (PubChem CID 12008546) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
PubChem CID12008546
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(C)(C)OC1=O
InChIInChI=1S/C13H20O6/c1-5-17-9(14)7-13(10(15)18-6-2)8-12(3,4)19-11(13)16/h5-8H2,1-4H3
InChIKeyBWKBEZRTTBWTAF-UHFFFAOYSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.21
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 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate (CID 12008546) is ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate is CCOC(=O)CC1(C(=O)OCC)CC(C)(C)OC1=O.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
The InChIKey is BWKBEZRTTBWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-17-9(14)7-13(10(15)18-6-2)8-12(3,4)19-11(13)16/h5-8H2,1-4H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)-5,5-dimethyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 12008546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).