diethyl 2-propanoylbutanedioate

C11H18O5 — CID 2801304

IUPACdiethyl 2-propanoylbutanedioate
SMILESCCOC(=O)CC(C(=O)CC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-9(12)8(11(14)16-6-3)7-10(13)15-5-2/h8H,4-7H2,1-3H3
InChIKeyOZWSCJMKEPYAAI-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.10
Rot. Bonds7

About diethyl 2-propanoylbutanedioate

diethyl 2-propanoylbutanedioate (PubChem CID 2801304) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-propanoylbutanedioate.

Molecular Properties

Compound Namediethyl 2-propanoylbutanedioate
PubChem CID2801304
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-propanoylbutanedioate
SMILESCCOC(=O)CC(C(=O)CC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-9(12)8(11(14)16-6-3)7-10(13)15-5-2/h8H,4-7H2,1-3H3
InChIKeyOZWSCJMKEPYAAI-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.10
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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Related Compounds

Dimethyl acetylsuccinate
CID 112039
Ethyl 2-acetylhexanoate
CID 95466
Butanedioic acid, 2-acetyl-, 1,4-diethyl ester
CID 66197
1,4-Diethyl 2,3-diacetylbutanedioate
CID 95399
Diethyl butylmalonate
CID 67244
Ethyl 2-oxocyclopentanecarboxylate
CID 69136
1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-diethyl ester
CID 95310
1,4-Diethyl 2-(2-oxopropyl)butanedioate
CID 5463816
Ethyl 5-methyl-3-oxohexanoate
CID 96344
Ethyl 5-methyl-4-oxohexanoate
CID 12892835
Diethyl 3-oxoadipate
CID 81576
Ethyl 2-acetyl-4-oxovalerate
CID 3084847

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propanoylbutanedioate?
The IUPAC name of diethyl 2-propanoylbutanedioate (CID 2801304) is diethyl 2-propanoylbutanedioate.
What is the SMILES notation for diethyl 2-propanoylbutanedioate?
The canonical SMILES for diethyl 2-propanoylbutanedioate is CCOC(=O)CC(C(=O)CC)C(=O)OCC.
What is the InChIKey of diethyl 2-propanoylbutanedioate?
The InChIKey is OZWSCJMKEPYAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-9(12)8(11(14)16-6-3)7-10(13)15-5-2/h8H,4-7H2,1-3H3.
What are the key properties of diethyl 2-propanoylbutanedioate?
diethyl 2-propanoylbutanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propanoylbutanedioate is sourced from PubChem (CID 2801304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).