diethyl 2-butanoylpropanedioate

C11H18O5 — CID 13467795

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

About diethyl 2-butanoylpropanedioate

diethyl 2-butanoylpropanedioate (PubChem CID 13467795) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl 2-butanoylpropanedioate.

Molecular Properties

Compound Namediethyl 2-butanoylpropanedioate
PubChem CID13467795
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl 2-butanoylpropanedioate
SMILESCCCC(=O)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-8(12)9(10(13)15-5-2)11(14)16-6-3/h9H,4-7H2,1-3H3
InChIKeyBGYRVXQQKUXYFP-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'}

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Related Compounds

ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
6-ethoxy-5-ethoxycarbonyl-4,6-dioxohexanoic acid
CID 131853764
diethyl 2-hexanoylpropanedioate
CID 11065103
triethyl 2-oxopentane-1,1,5-tricarboxylate
CID 15721152
ethyl 2-amino-3-oxohexanoate
CID 11252792
alumane;methyl 2-butanoyl-3-oxohexanoate
CID 173089546
diethyl 2-[3-(2,2-difluoroethoxy)propanoyl]propanedioate
CID 103150185
diethyl 2-(2-methylsulfanylacetyl)propanedioate
CID 62693635
diethyl 3-butanoylpentanedioate
CID 176850619
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
ethyl (1,2-13C2)butanoate
CID 157463359

Frequently Asked Questions

What is the IUPAC name of diethyl 2-butanoylpropanedioate?
The IUPAC name of diethyl 2-butanoylpropanedioate (CID 13467795) is diethyl 2-butanoylpropanedioate.
What is the SMILES notation for diethyl 2-butanoylpropanedioate?
The canonical SMILES for diethyl 2-butanoylpropanedioate is CCCC(=O)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-butanoylpropanedioate?
The InChIKey is BGYRVXQQKUXYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7-8(12)9(10(13)15-5-2)11(14)16-6-3/h9H,4-7H2,1-3H3.
What are the key properties of diethyl 2-butanoylpropanedioate?
diethyl 2-butanoylpropanedioate 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 2-butanoylpropanedioate is sourced from PubChem (CID 13467795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).