diethyl 2-(3-oxobutan-2-yl)propanedioate

C11H18O5 — CID 12709514

IUPACdiethyl 2-(3-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-15-10(13)9(7(3)8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3
InChIKeyPLDXBVOWNZNRQP-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.95
Rot. Bonds6

About diethyl 2-(3-oxobutan-2-yl)propanedioate

diethyl 2-(3-oxobutan-2-yl)propanedioate (PubChem CID 12709514) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-(3-oxobutan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-oxobutan-2-yl)propanedioate
PubChem CID12709514
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-(3-oxobutan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C(C)=O
InChIInChI=1S/C11H18O5/c1-5-15-10(13)9(7(3)8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3
InChIKeyPLDXBVOWNZNRQP-UHFFFAOYSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-oxobutan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-oxobutan-2-yl)propanedioate (CID 12709514) is diethyl 2-(3-oxobutan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-oxobutan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-oxobutan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C(C)=O.
What is the InChIKey of diethyl 2-(3-oxobutan-2-yl)propanedioate?
The InChIKey is PLDXBVOWNZNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-15-10(13)9(7(3)8(4)12)11(14)16-6-2/h7,9H,5-6H2,1-4H3.
What are the key properties of diethyl 2-(3-oxobutan-2-yl)propanedioate?
diethyl 2-(3-oxobutan-2-yl)propanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-oxobutan-2-yl)propanedioate is sourced from PubChem (CID 12709514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).