diethyl 2,4-dimethyl-3-oxopentanedioate

C11H18O5 — CID 22022927

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

About diethyl 2,4-dimethyl-3-oxopentanedioate

diethyl 2,4-dimethyl-3-oxopentanedioate (PubChem CID 22022927) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2,4-dimethyl-3-oxopentanedioate.

Molecular Properties

Compound Namediethyl 2,4-dimethyl-3-oxopentanedioate
PubChem CID22022927
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2,4-dimethyl-3-oxopentanedioate
SMILESCCOC(=O)C(C)C(=O)C(C)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-5-15-10(13)7(3)9(12)8(4)11(14)16-6-2/h7-8H,5-6H2,1-4H3
InChIKeyFTWZCKZYWNABHB-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 2,4-dimethyl-3-oxopentanedioate?
The IUPAC name of diethyl 2,4-dimethyl-3-oxopentanedioate (CID 22022927) is diethyl 2,4-dimethyl-3-oxopentanedioate.
What is the SMILES notation for diethyl 2,4-dimethyl-3-oxopentanedioate?
The canonical SMILES for diethyl 2,4-dimethyl-3-oxopentanedioate is CCOC(=O)C(C)C(=O)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2,4-dimethyl-3-oxopentanedioate?
The InChIKey is FTWZCKZYWNABHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-15-10(13)7(3)9(12)8(4)11(14)16-6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2,4-dimethyl-3-oxopentanedioate?
diethyl 2,4-dimethyl-3-oxopentanedioate 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 2,4-dimethyl-3-oxopentanedioate is sourced from PubChem (CID 22022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).