dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate

C10H12O7 — CID 23399209

IUPACdimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CC(=O)OC1=O
InChIInChI=1S/C10H12O7/c1-15-7(11)3-5(9(13)16-2)6-4-8(12)17-10(6)14/h5-6H,3-4H2,1-2H3
InChIKeyDVJIATNHTAIATM-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.57
Rot. Bonds4

About dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate

dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate (PubChem CID 23399209) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate
PubChem CID23399209
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Namedimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)C1CC(=O)OC1=O
InChIInChI=1S/C10H12O7/c1-15-7(11)3-5(9(13)16-2)6-4-8(12)17-10(6)14/h5-6H,3-4H2,1-2H3
InChIKeyDVJIATNHTAIATM-UHFFFAOYSA-N
XLogP-0.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate?
The IUPAC name of dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate (CID 23399209) is dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate.
What is the SMILES notation for dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate?
The canonical SMILES for dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate is COC(=O)CC(C(=O)OC)C1CC(=O)OC1=O.
What is the InChIKey of dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate?
The InChIKey is DVJIATNHTAIATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-15-7(11)3-5(9(13)16-2)6-4-8(12)17-10(6)14/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate?
dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate has a molecular weight of 244.20 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,5-dioxooxolan-3-yl)butanedioate is sourced from PubChem (CID 23399209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).