diethyl 3-(1-oxobutan-2-yl)pentanedioate

C13H22O5 — CID 11172937

IUPACdiethyl 3-(1-oxobutan-2-yl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(C=O)CC
InChIInChI=1S/C13H22O5/c1-4-10(9-14)11(7-12(15)17-5-2)8-13(16)18-6-3/h9-11H,4-8H2,1-3H3
InChIKeyCEQNKVAZVDTJPT-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.73
Rot. Bonds9

About diethyl 3-(1-oxobutan-2-yl)pentanedioate

diethyl 3-(1-oxobutan-2-yl)pentanedioate (PubChem CID 11172937) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 3-(1-oxobutan-2-yl)pentanedioate.

Molecular Properties

Compound Namediethyl 3-(1-oxobutan-2-yl)pentanedioate
PubChem CID11172937
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 3-(1-oxobutan-2-yl)pentanedioate
SMILESCCOC(=O)CC(CC(=O)OCC)C(C=O)CC
InChIInChI=1S/C13H22O5/c1-4-10(9-14)11(7-12(15)17-5-2)8-13(16)18-6-3/h9-11H,4-8H2,1-3H3
InChIKeyCEQNKVAZVDTJPT-UHFFFAOYSA-N
XLogP1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-4,5-dioxopentanoate
CID 166091385
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl 3-oxaldehydoylpentanedioate
CID 12902392
ethyl 4-hydroxy-3-propylhexanoate
CID 87356845
ethyl 4-formylhexanoate
CID 11019327
ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
CID 102294097
CID 119097783
CID 119097783
triethyl (2R)-2-propylpropane-1,1,3-tricarboxylate
CID 87520186
ethyl 4-ethyl-3-(methylamino)hexanoate
CID 65236621
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
(5-ethoxy-1,5-dioxopentan-2-yl)azanide
CID 140663080
(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanyl-hydroxy-dimethoxyphosphanium
CID 4712989

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(1-oxobutan-2-yl)pentanedioate?
The IUPAC name of diethyl 3-(1-oxobutan-2-yl)pentanedioate (CID 11172937) is diethyl 3-(1-oxobutan-2-yl)pentanedioate.
What is the SMILES notation for diethyl 3-(1-oxobutan-2-yl)pentanedioate?
The canonical SMILES for diethyl 3-(1-oxobutan-2-yl)pentanedioate is CCOC(=O)CC(CC(=O)OCC)C(C=O)CC.
What is the InChIKey of diethyl 3-(1-oxobutan-2-yl)pentanedioate?
The InChIKey is CEQNKVAZVDTJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-10(9-14)11(7-12(15)17-5-2)8-13(16)18-6-3/h9-11H,4-8H2,1-3H3.
What are the key properties of diethyl 3-(1-oxobutan-2-yl)pentanedioate?
diethyl 3-(1-oxobutan-2-yl)pentanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(1-oxobutan-2-yl)pentanedioate is sourced from PubChem (CID 11172937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).