methyl 2-(2,5-dioxooxolan-3-yl)acetate

C7H8O5 — CID 3319749

IUPACmethyl 2-(2,5-dioxooxolan-3-yl)acetate
SMILESCOC(=O)CC1CC(=O)OC1=O
InChIInChI=1S/C7H8O5/c1-11-5(8)2-4-3-6(9)12-7(4)10/h4H,2-3H2,1H3
InChIKeyDYGGXMLRSAQCBC-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.36
Rot. Bonds2

About methyl 2-(2,5-dioxooxolan-3-yl)acetate

methyl 2-(2,5-dioxooxolan-3-yl)acetate (PubChem CID 3319749) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl 2-(2,5-dioxooxolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dioxooxolan-3-yl)acetate
PubChem CID3319749
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Namemethyl 2-(2,5-dioxooxolan-3-yl)acetate
SMILESCOC(=O)CC1CC(=O)OC1=O
InChIInChI=1S/C7H8O5/c1-11-5(8)2-4-3-6(9)12-7(4)10/h4H,2-3H2,1H3
InChIKeyDYGGXMLRSAQCBC-UHFFFAOYSA-N
XLogP-0.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.36
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 methyl 2-(2,5-dioxooxolan-3-yl)acetate?
The IUPAC name of methyl 2-(2,5-dioxooxolan-3-yl)acetate (CID 3319749) is methyl 2-(2,5-dioxooxolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(2,5-dioxooxolan-3-yl)acetate?
The canonical SMILES for methyl 2-(2,5-dioxooxolan-3-yl)acetate is COC(=O)CC1CC(=O)OC1=O.
What is the InChIKey of methyl 2-(2,5-dioxooxolan-3-yl)acetate?
The InChIKey is DYGGXMLRSAQCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-11-5(8)2-4-3-6(9)12-7(4)10/h4H,2-3H2,1H3.
What are the key properties of methyl 2-(2,5-dioxooxolan-3-yl)acetate?
methyl 2-(2,5-dioxooxolan-3-yl)acetate has a molecular weight of 172.14 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dioxooxolan-3-yl)acetate is sourced from PubChem (CID 3319749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).