diethyl 2-(2-oxopentyl)propanedioate

C12H20O5 — CID 141107198

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

About diethyl 2-(2-oxopentyl)propanedioate

diethyl 2-(2-oxopentyl)propanedioate (PubChem CID 141107198) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-(2-oxopentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxopentyl)propanedioate
PubChem CID141107198
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-(2-oxopentyl)propanedioate
SMILESCCCC(=O)CC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-7-9(13)8-10(11(14)16-5-2)12(15)17-6-3/h10H,4-8H2,1-3H3
InChIKeyFQJCABNGRGPKGU-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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Related Compounds

ethyl 2-(2-cyclopropylacetyl)-4-oxoheptanoate
CID 165473914
ethyl 2-acetyl-4-oxononanoate
CID 175253586
diethyl 2-[(Z)-2-propylpent-2-enyl]propanedioate
CID 24972479
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(iodomethyl)propanedioate
CID 71339629
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
diethyl 2-carbamoylbutanedioate
CID 88798137
6-aminononan-4-one
CID 116607782
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxopentyl)propanedioate?
The IUPAC name of diethyl 2-(2-oxopentyl)propanedioate (CID 141107198) is diethyl 2-(2-oxopentyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-oxopentyl)propanedioate?
The canonical SMILES for diethyl 2-(2-oxopentyl)propanedioate is CCCC(=O)CC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-oxopentyl)propanedioate?
The InChIKey is FQJCABNGRGPKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-7-9(13)8-10(11(14)16-5-2)12(15)17-6-3/h10H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(2-oxopentyl)propanedioate?
diethyl 2-(2-oxopentyl)propanedioate 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-(2-oxopentyl)propanedioate is sourced from PubChem (CID 141107198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).