diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate

C18H30O10 — CID 162260175

IUPACdiethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)CC(C)=O.COC(=O)CC(C)=O
InChIInChI=1S/C7H12O4.C6H10O3.C5H8O3/c1-3-10-6(8)5-7(9)11-4-2;1-3-9-6(8)4-5(2)7;1-4(6)3-5(7)8-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyZZDIEBVHMJDMCD-UHFFFAOYSA-N
MW406.43 g/mol
LogP1.17
Rot. Bonds9

About diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate

diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate (PubChem CID 162260175) has the molecular formula C18H30O10 and a molecular weight of 406.43 g/mol. Its IUPAC name is diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate.

Molecular Properties

Compound Namediethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
PubChem CID162260175
Molecular FormulaC18H30O10
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Namediethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)CC(C)=O.COC(=O)CC(C)=O
InChIInChI=1S/C7H12O4.C6H10O3.C5H8O3/c1-3-10-6(8)5-7(9)11-4-2;1-3-9-6(8)4-5(2)7;1-4(6)3-5(7)8-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3
InChIKeyZZDIEBVHMJDMCD-UHFFFAOYSA-N
XLogP1.17
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate?
The IUPAC name of diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate (CID 162260175) is diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate.
What is the SMILES notation for diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate?
The canonical SMILES for diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate is CCOC(=O)CC(=O)OCC.CCOC(=O)CC(C)=O.COC(=O)CC(C)=O.
What is the InChIKey of diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate?
The InChIKey is ZZDIEBVHMJDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H10O3.C5H8O3/c1-3-10-6(8)5-7(9)11-4-2;1-3-9-6(8)4-5(2)7;1-4(6)3-5(7)8-2/h3-5H2,1-2H3;3-4H2,1-2H3;3H2,1-2H3.
What are the key properties of diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate?
diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate has a molecular weight of 406.43 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl propanedioate;ethyl 3-oxobutanoate;methyl 3-oxobutanoate is sourced from PubChem (CID 162260175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).