diethyl 2-(2-methylbutanoyl)propanedioate

C12H20O5 — CID 55230175

IUPACdiethyl 2-(2-methylbutanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)CC
InChIInChI=1S/C12H20O5/c1-5-8(4)10(13)9(11(14)16-6-2)12(15)17-7-3/h8-9H,5-7H2,1-4H3
InChIKeyRFYBOVRUTYULSA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.34
Rot. Bonds7

About diethyl 2-(2-methylbutanoyl)propanedioate

diethyl 2-(2-methylbutanoyl)propanedioate (PubChem CID 55230175) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is diethyl 2-(2-methylbutanoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylbutanoyl)propanedioate
PubChem CID55230175
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namediethyl 2-(2-methylbutanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)CC
InChIInChI=1S/C12H20O5/c1-5-8(4)10(13)9(11(14)16-6-2)12(15)17-7-3/h8-9H,5-7H2,1-4H3
InChIKeyRFYBOVRUTYULSA-UHFFFAOYSA-N
XLogP1.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.34
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 2,4-dimethyl-3-oxohexanoate
CID 165012883
ethane;ethyl 2-methylbutanoate
CID 144747106
diethyl 2-(2-ethoxypropanoyl)propanedioate
CID 64532812
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 2-hydroxypropanoate;ethyl 2-methylbutanoate
CID 175450958
propyl (2R)-2-methylbutanoate
CID 86306230
ethyl 2,3-dimethylpentanoate
CID 55255239
benzene;ethyl 2-methylbutanoate;trifluoroborane
CID 144643378
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
diethyl 2-methylpropanedioate;zirconium
CID 174876844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylbutanoyl)propanedioate?
The IUPAC name of diethyl 2-(2-methylbutanoyl)propanedioate (CID 55230175) is diethyl 2-(2-methylbutanoyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylbutanoyl)propanedioate?
The canonical SMILES for diethyl 2-(2-methylbutanoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C(C)CC.
What is the InChIKey of diethyl 2-(2-methylbutanoyl)propanedioate?
The InChIKey is RFYBOVRUTYULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8(4)10(13)9(11(14)16-6-2)12(15)17-7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(2-methylbutanoyl)propanedioate?
diethyl 2-(2-methylbutanoyl)propanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylbutanoyl)propanedioate is sourced from PubChem (CID 55230175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).