diethyl 2-acetylhexanedioate

C12H20O5 — CID 11021125

IUPACdiethyl 2-acetylhexanedioate
SMILESCCOC(=O)CCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3
InChIKeyPERUQADVYIVQCB-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.49
Rot. Bonds8

About diethyl 2-acetylhexanedioate

diethyl 2-acetylhexanedioate (PubChem CID 11021125) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-acetylhexanedioate.

Molecular Properties

Compound Namediethyl 2-acetylhexanedioate
PubChem CID11021125
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-acetylhexanedioate
SMILESCCOC(=O)CCCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3
InChIKeyPERUQADVYIVQCB-UHFFFAOYSA-N
XLogP1.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.49
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-acetylhexanedioate?
The IUPAC name of diethyl 2-acetylhexanedioate (CID 11021125) is diethyl 2-acetylhexanedioate.
What is the SMILES notation for diethyl 2-acetylhexanedioate?
The canonical SMILES for diethyl 2-acetylhexanedioate is CCOC(=O)CCCC(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetylhexanedioate?
The InChIKey is PERUQADVYIVQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-16-11(14)8-6-7-10(9(3)13)12(15)17-5-2/h10H,4-8H2,1-3H3.
What are the key properties of diethyl 2-acetylhexanedioate?
diethyl 2-acetylhexanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetylhexanedioate is sourced from PubChem (CID 11021125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).