ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate

C12H18O6 — CID 12008547

IUPACethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(C)OC1=O
InChIInChI=1S/C12H18O6/c1-4-16-9(13)7-12(10(14)17-5-2)6-8(3)18-11(12)15/h8H,4-7H2,1-3H3
InChIKeyRIIDQGGFJADZCC-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.82
Rot. Bonds5

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

ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate (PubChem CID 12008547) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate
PubChem CID12008547
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)CC1(C(=O)OCC)CC(C)OC1=O
InChIInChI=1S/C12H18O6/c1-4-16-9(13)7-12(10(14)17-5-2)6-8(3)18-11(12)15/h8H,4-7H2,1-3H3
InChIKeyRIIDQGGFJADZCC-UHFFFAOYSA-N
XLogP0.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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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Related Compounds

2,7-Dioxaspiro(4.4)nonane-1,6-dione, 3,8-dimethyl-
CID 18274
Diethyl 3-hydroxycyclopentane-1,1-dicarboxylate
CID 18970186
(3R,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706398
(3R,8R)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706400
Ethyl 5-methyl-2-oxo-3-propyltetrahydrofuran-3-carboxylate
CID 3637605
2-Ethoxycarbonyl-2-ethoxycarbonylmethyl-4-methyl-4-pentanolide
CID 12008546
methyl (1S,4S,5R)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 14220444
1-Ethoxycarbonyl-4,6-dimethyl-3-oxabicyclo[3.1.0]-hexan-2-one
CID 14764262
methyl (1R,4R,5S)-4-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 102198782
3-Ethyl-5-methyl-2-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester
CID 129659234
2-Ethoxycarbonyl-2-oxopropyl-4,4-dimethylbutanolide
CID 129741515
3-Methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 129744456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate (CID 12008547) is ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)CC1(C(=O)OCC)CC(C)OC1=O.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is RIIDQGGFJADZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-16-9(13)7-12(10(14)17-5-2)6-8(3)18-11(12)15/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)-5-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.82, 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-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 12008547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).