diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate

C13H22O5 — CID 25179163

IUPACdiethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCO1
InChIInChI=1S/C13H22O5/c1-4-16-12(14)11(13(15)17-5-2)9(3)10-7-6-8-18-10/h9-11H,4-8H2,1-3H3
InChIKeyKWNBAJGNOVHHSX-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.54
Rot. Bonds6

About diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate

diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate (PubChem CID 25179163) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
PubChem CID25179163
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCO1
InChIInChI=1S/C13H22O5/c1-4-16-12(14)11(13(15)17-5-2)9(3)10-7-6-8-18-10/h9-11H,4-8H2,1-3H3
InChIKeyKWNBAJGNOVHHSX-UHFFFAOYSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.54
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 diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate (CID 25179163) is diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C1CCCO1.
What is the InChIKey of diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate?
The InChIKey is KWNBAJGNOVHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-16-12(14)11(13(15)17-5-2)9(3)10-7-6-8-18-10/h9-11H,4-8H2,1-3H3.
What are the key properties of diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate?
diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(oxolan-2-yl)ethyl]propanedioate is sourced from PubChem (CID 25179163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).