diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate

C14H22O9 — CID 23337202

IUPACdiethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate
SMILESCCOC(=O)C(OC(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O9/c1-5-19-11(15)9(12(16)20-6-2)23-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKeyKIUCFKQTPXTIQK-UHFFFAOYSA-N
MW334.32 g/mol
LogP-0.01
Rot. Bonds10

About diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate

diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate (PubChem CID 23337202) has the molecular formula C14H22O9 and a molecular weight of 334.32 g/mol. Its IUPAC name is diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate
PubChem CID23337202
Molecular FormulaC14H22O9
Molecular Weight334.32 g/mol
Exact Mass334.13
IUPAC Namediethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate
SMILESCCOC(=O)C(OC(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O9/c1-5-19-11(15)9(12(16)20-6-2)23-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKeyKIUCFKQTPXTIQK-UHFFFAOYSA-N
XLogP-0.01
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate?
The IUPAC name of diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate (CID 23337202) is diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate.
What is the SMILES notation for diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate?
The canonical SMILES for diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate is CCOC(=O)C(OC(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate?
The InChIKey is KIUCFKQTPXTIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O9/c1-5-19-11(15)9(12(16)20-6-2)23-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate?
diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate has a molecular weight of 334.32 g/mol, XLogP of -0.01, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,3-diethoxy-1,3-dioxopropan-2-yl)oxypropanedioate is sourced from PubChem (CID 23337202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).