diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate

C13H22O8 — CID 91497468

IUPACdiethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
SMILESCCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C6H10O4/c1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2/h3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyUSDDDDIODVFWLB-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.62
Rot. Bonds7

About diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate

diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate (PubChem CID 91497468) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate.

Molecular Properties

Compound Namediethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
PubChem CID91497468
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Namediethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
SMILESCCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC
InChIInChI=1S/C7H12O4.C6H10O4/c1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2/h3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyUSDDDDIODVFWLB-UHFFFAOYSA-N
XLogP0.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
CID 162260175
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
4-O-ethyl 1-O-methyl butanedioate
CID 522068
CID 87726616
CID 87726616
diethyl propanedioate;3-methylpentane
CID 174912983
CID 172843337
CID 172843337
cobalt;ethyl 3-oxobutanoate
CID 87182205
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate?
The IUPAC name of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate (CID 91497468) is diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate.
What is the SMILES notation for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate?
The canonical SMILES for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate is CCOC(=O)CC(=O)OC.CCOC(=O)CC(=O)OCC.
What is the InChIKey of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate?
The InChIKey is USDDDDIODVFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H10O4/c1-3-10-6(8)5-7(9)11-4-2;1-3-10-6(8)4-5(7)9-2/h3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate?
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate has a molecular weight of 306.31 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate is sourced from PubChem (CID 91497468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).