diethyl 2-(3,3-dimethoxypropyl)propanedioate

C12H22O6 — CID 19350827

IUPACdiethyl 2-(3,3-dimethoxypropyl)propanedioate
SMILESCCOC(=O)C(CCC(OC)OC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-5-17-11(13)9(12(14)18-6-2)7-8-10(15-3)16-4/h9-10H,5-8H2,1-4H3
InChIKeyXFBYKGHAPAXGHU-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.13
Rot. Bonds9

About diethyl 2-(3,3-dimethoxypropyl)propanedioate

diethyl 2-(3,3-dimethoxypropyl)propanedioate (PubChem CID 19350827) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is diethyl 2-(3,3-dimethoxypropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-dimethoxypropyl)propanedioate
PubChem CID19350827
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namediethyl 2-(3,3-dimethoxypropyl)propanedioate
SMILESCCOC(=O)C(CCC(OC)OC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-5-17-11(13)9(12(14)18-6-2)7-8-10(15-3)16-4/h9-10H,5-8H2,1-4H3
InChIKeyXFBYKGHAPAXGHU-UHFFFAOYSA-N
XLogP1.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.13
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'}

Analyze diethyl 2-(3,3-dimethoxypropyl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,3-dimethoxypropyl)propanedioate?
The IUPAC name of diethyl 2-(3,3-dimethoxypropyl)propanedioate (CID 19350827) is diethyl 2-(3,3-dimethoxypropyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3-dimethoxypropyl)propanedioate?
The canonical SMILES for diethyl 2-(3,3-dimethoxypropyl)propanedioate is CCOC(=O)C(CCC(OC)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-dimethoxypropyl)propanedioate?
The InChIKey is XFBYKGHAPAXGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-17-11(13)9(12(14)18-6-2)7-8-10(15-3)16-4/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(3,3-dimethoxypropyl)propanedioate?
diethyl 2-(3,3-dimethoxypropyl)propanedioate has a molecular weight of 262.30 g/mol, XLogP of 1.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-dimethoxypropyl)propanedioate is sourced from PubChem (CID 19350827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).