diethyl 2-(5-methyl-3-oxohexyl)propanedioate

C14H24O5 — CID 2192522

IUPACdiethyl 2-(5-methyl-3-oxohexyl)propanedioate
SMILESCCOC(=O)C(CCC(=O)CC(C)C)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)8-7-11(15)9-10(3)4/h10,12H,5-9H2,1-4H3
InChIKeyWQGNVIQEICJVAP-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.12
Rot. Bonds9

About diethyl 2-(5-methyl-3-oxohexyl)propanedioate

diethyl 2-(5-methyl-3-oxohexyl)propanedioate (PubChem CID 2192522) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is diethyl 2-(5-methyl-3-oxohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(5-methyl-3-oxohexyl)propanedioate
PubChem CID2192522
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namediethyl 2-(5-methyl-3-oxohexyl)propanedioate
SMILESCCOC(=O)C(CCC(=O)CC(C)C)C(=O)OCC
InChIInChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)8-7-11(15)9-10(3)4/h10,12H,5-9H2,1-4H3
InChIKeyWQGNVIQEICJVAP-UHFFFAOYSA-N
XLogP2.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.12
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-(5-methyl-3-oxohexyl)propanedioate?
The IUPAC name of diethyl 2-(5-methyl-3-oxohexyl)propanedioate (CID 2192522) is diethyl 2-(5-methyl-3-oxohexyl)propanedioate.
What is the SMILES notation for diethyl 2-(5-methyl-3-oxohexyl)propanedioate?
The canonical SMILES for diethyl 2-(5-methyl-3-oxohexyl)propanedioate is CCOC(=O)C(CCC(=O)CC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(5-methyl-3-oxohexyl)propanedioate?
The InChIKey is WQGNVIQEICJVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-18-13(16)12(14(17)19-6-2)8-7-11(15)9-10(3)4/h10,12H,5-9H2,1-4H3.
What are the key properties of diethyl 2-(5-methyl-3-oxohexyl)propanedioate?
diethyl 2-(5-methyl-3-oxohexyl)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-methyl-3-oxohexyl)propanedioate is sourced from PubChem (CID 2192522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).