3-(3,3,3-triethoxypropyl)oxolane-2,5-dione

C13H22O6 — CID 87178326

IUPAC3-(3,3,3-triethoxypropyl)oxolane-2,5-dione
SMILESCCOC(CCC1CC(=O)OC1=O)(OCC)OCC
InChIInChI=1S/C13H22O6/c1-4-16-13(17-5-2,18-6-3)8-7-10-9-11(14)19-12(10)15/h10H,4-9H2,1-3H3
InChIKeyKWWWJYZRDGGVBO-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.62
Rot. Bonds9

About 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione

3-(3,3,3-triethoxypropyl)oxolane-2,5-dione (PubChem CID 87178326) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione.

Molecular Properties

Compound Name3-(3,3,3-triethoxypropyl)oxolane-2,5-dione
PubChem CID87178326
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name3-(3,3,3-triethoxypropyl)oxolane-2,5-dione
SMILESCCOC(CCC1CC(=O)OC1=O)(OCC)OCC
InChIInChI=1S/C13H22O6/c1-4-16-13(17-5-2,18-6-3)8-7-10-9-11(14)19-12(10)15/h10H,4-9H2,1-3H3
InChIKeyKWWWJYZRDGGVBO-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione?
The IUPAC name of 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione (CID 87178326) is 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione.
What is the SMILES notation for 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione?
The canonical SMILES for 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione is CCOC(CCC1CC(=O)OC1=O)(OCC)OCC.
What is the InChIKey of 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione?
The InChIKey is KWWWJYZRDGGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-4-16-13(17-5-2,18-6-3)8-7-10-9-11(14)19-12(10)15/h10H,4-9H2,1-3H3.
What are the key properties of 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione?
3-(3,3,3-triethoxypropyl)oxolane-2,5-dione has a molecular weight of 274.31 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-triethoxypropyl)oxolane-2,5-dione is sourced from PubChem (CID 87178326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).