diethyl 2-(3-methylbutanoyl)butanedioate

C13H22O5 — CID 13297092

IUPACdiethyl 2-(3-methylbutanoyl)butanedioate
SMILESCCOC(=O)CC(C(=O)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-5-17-12(15)8-10(13(16)18-6-2)11(14)7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXMDXGGONIHRFLJ-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.73
Rot. Bonds8

About diethyl 2-(3-methylbutanoyl)butanedioate

diethyl 2-(3-methylbutanoyl)butanedioate (PubChem CID 13297092) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 2-(3-methylbutanoyl)butanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbutanoyl)butanedioate
PubChem CID13297092
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 2-(3-methylbutanoyl)butanedioate
SMILESCCOC(=O)CC(C(=O)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O5/c1-5-17-12(15)8-10(13(16)18-6-2)11(14)7-9(3)4/h9-10H,5-8H2,1-4H3
InChIKeyXMDXGGONIHRFLJ-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.73
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-methylbutanoyl)butanedioate?
The IUPAC name of diethyl 2-(3-methylbutanoyl)butanedioate (CID 13297092) is diethyl 2-(3-methylbutanoyl)butanedioate.
What is the SMILES notation for diethyl 2-(3-methylbutanoyl)butanedioate?
The canonical SMILES for diethyl 2-(3-methylbutanoyl)butanedioate is CCOC(=O)CC(C(=O)CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbutanoyl)butanedioate?
The InChIKey is XMDXGGONIHRFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-17-12(15)8-10(13(16)18-6-2)11(14)7-9(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(3-methylbutanoyl)butanedioate?
diethyl 2-(3-methylbutanoyl)butanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbutanoyl)butanedioate is sourced from PubChem (CID 13297092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).