diethyl 3-butanoylpentanedioate

C13H22O5 — CID 176850619

IUPACdiethyl 3-butanoylpentanedioate
SMILESCCCC(=O)C(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-7-11(14)10(8-12(15)17-5-2)9-13(16)18-6-3/h10H,4-9H2,1-3H3
InChIKeyRUUGHXJVJFKRKL-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.88
Rot. Bonds9

About diethyl 3-butanoylpentanedioate

diethyl 3-butanoylpentanedioate (PubChem CID 176850619) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is diethyl 3-butanoylpentanedioate.

Molecular Properties

Compound Namediethyl 3-butanoylpentanedioate
PubChem CID176850619
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namediethyl 3-butanoylpentanedioate
SMILESCCCC(=O)C(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C13H22O5/c1-4-7-11(14)10(8-12(15)17-5-2)9-13(16)18-6-3/h10H,4-9H2,1-3H3
InChIKeyRUUGHXJVJFKRKL-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-butanoylnonanoate
CID 18322309
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
diethyl 3-(2-methoxyacetyl)pentanedioate
CID 141391818
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 2-butanoylpropanedioate
CID 13467795
ethyl 2-amino-3-oxohexanoate
CID 11252792
diethyl (2S)-2-(2-methylpropyl)butanedioate
CID 102063986
butane-2,3-dione;ethyl butanoate
CID 158568600
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844

Frequently Asked Questions

What is the IUPAC name of diethyl 3-butanoylpentanedioate?
The IUPAC name of diethyl 3-butanoylpentanedioate (CID 176850619) is diethyl 3-butanoylpentanedioate.
What is the SMILES notation for diethyl 3-butanoylpentanedioate?
The canonical SMILES for diethyl 3-butanoylpentanedioate is CCCC(=O)C(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of diethyl 3-butanoylpentanedioate?
The InChIKey is RUUGHXJVJFKRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-7-11(14)10(8-12(15)17-5-2)9-13(16)18-6-3/h10H,4-9H2,1-3H3.
What are the key properties of diethyl 3-butanoylpentanedioate?
diethyl 3-butanoylpentanedioate has a molecular weight of 258.31 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-butanoylpentanedioate is sourced from PubChem (CID 176850619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).