ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate

C12H18O5 — CID 59108182

IUPACethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate
SMILESCCOC(=O)C(C)(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H18O5/c1-5-12(4,11(15)16-6-2)8-7(3)9(13)17-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyFNEARLMTHYMNAE-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.30
Rot. Bonds4

About ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate

ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate (PubChem CID 59108182) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate
PubChem CID59108182
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate
SMILESCCOC(=O)C(C)(CC)C1C(=O)OC(=O)C1C
InChIInChI=1S/C12H18O5/c1-5-12(4,11(15)16-6-2)8-7(3)9(13)17-10(8)14/h7-8H,5-6H2,1-4H3
InChIKeyFNEARLMTHYMNAE-UHFFFAOYSA-N
XLogP1.30
TPSA69.67 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 ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate?
The IUPAC name of ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate (CID 59108182) is ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate?
The canonical SMILES for ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate is CCOC(=O)C(C)(CC)C1C(=O)OC(=O)C1C.
What is the InChIKey of ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate?
The InChIKey is FNEARLMTHYMNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-5-12(4,11(15)16-6-2)8-7(3)9(13)17-10(8)14/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate?
ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate has a molecular weight of 242.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)butanoate is sourced from PubChem (CID 59108182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).