diethyl 2-(2-propoxypropyl)propanedioate

C13H24O5 — CID 19880013

IUPACdiethyl 2-(2-propoxypropyl)propanedioate
SMILESCCCOC(C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-8-18-10(4)9-11(12(14)16-6-2)13(15)17-7-3/h10-11H,5-9H2,1-4H3
InChIKeyMBVCIIUUXVJRGS-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.93
Rot. Bonds9

About diethyl 2-(2-propoxypropyl)propanedioate

diethyl 2-(2-propoxypropyl)propanedioate (PubChem CID 19880013) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is diethyl 2-(2-propoxypropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-propoxypropyl)propanedioate
PubChem CID19880013
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namediethyl 2-(2-propoxypropyl)propanedioate
SMILESCCCOC(C)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-8-18-10(4)9-11(12(14)16-6-2)13(15)17-7-3/h10-11H,5-9H2,1-4H3
InChIKeyMBVCIIUUXVJRGS-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.93
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-(2-propoxypropyl)propanedioate?
The IUPAC name of diethyl 2-(2-propoxypropyl)propanedioate (CID 19880013) is diethyl 2-(2-propoxypropyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-propoxypropyl)propanedioate?
The canonical SMILES for diethyl 2-(2-propoxypropyl)propanedioate is CCCOC(C)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-propoxypropyl)propanedioate?
The InChIKey is MBVCIIUUXVJRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-8-18-10(4)9-11(12(14)16-6-2)13(15)17-7-3/h10-11H,5-9H2,1-4H3.
What are the key properties of diethyl 2-(2-propoxypropyl)propanedioate?
diethyl 2-(2-propoxypropyl)propanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-propoxypropyl)propanedioate is sourced from PubChem (CID 19880013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).