diethyl (2R)-2-acetylpentanedioate

C11H18O5 — CID 6993985

IUPACdiethyl (2R)-2-acetylpentanedioate
SMILESCCOC(=O)CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyNNOGMCQLKMLNPL-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.10
Rot. Bonds7

About diethyl (2R)-2-acetylpentanedioate

diethyl (2R)-2-acetylpentanedioate (PubChem CID 6993985) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (2R)-2-acetylpentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-acetylpentanedioate
PubChem CID6993985
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (2R)-2-acetylpentanedioate
SMILESCCOC(=O)CCC(C(C)=O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
InChIKeyNNOGMCQLKMLNPL-UHFFFAOYSA-N
XLogP1.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (2R)-2-acetylpentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-acetylheptanedioate
CID 15669145
ethyl 2-(2-chloroethyl)-3-oxobutanoate
CID 156705463
ethane;ethyl 2-acetylhexanoate
CID 90770730
ethyl 2-acetyltridecanoate
CID 539486
diethyl (2S)-2-methylpentanedioate
CID 89120789
1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
CID 159166145
ethyl 2-acetyl-8-methylnonanoate
CID 18370281
ethyl 5-amino-4-methyloctanoate
CID 174963331
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
diethyl 4-iodoheptanedioate
CID 102577942

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-acetylpentanedioate?
The IUPAC name of diethyl (2R)-2-acetylpentanedioate (CID 6993985) is diethyl (2R)-2-acetylpentanedioate.
What is the SMILES notation for diethyl (2R)-2-acetylpentanedioate?
The canonical SMILES for diethyl (2R)-2-acetylpentanedioate is CCOC(=O)CCC(C(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-acetylpentanedioate?
The InChIKey is NNOGMCQLKMLNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-15-10(13)7-6-9(8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3.
What are the key properties of diethyl (2R)-2-acetylpentanedioate?
diethyl (2R)-2-acetylpentanedioate has a molecular weight of 230.26 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-acetylpentanedioate is sourced from PubChem (CID 6993985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).