bis(ethyl 3-oxobutanoate);methane

C13H24O6 — CID 161351489

IUPACbis(ethyl 3-oxobutanoate);methane
SMILESC.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/2C6H10O3.CH4/c2*1-3-9-6(8)4-5(2)7;/h2*3-4H2,1-2H3;1H4
InChIKeyVNZHCGLOISQZIK-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.69
Rot. Bonds6

About bis(ethyl 3-oxobutanoate);methane

bis(ethyl 3-oxobutanoate);methane (PubChem CID 161351489) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is bis(ethyl 3-oxobutanoate);methane.

Molecular Properties

Compound Namebis(ethyl 3-oxobutanoate);methane
PubChem CID161351489
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Namebis(ethyl 3-oxobutanoate);methane
SMILESC.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/2C6H10O3.CH4/c2*1-3-9-6(8)4-5(2)7;/h2*3-4H2,1-2H3;1H4
InChIKeyVNZHCGLOISQZIK-UHFFFAOYSA-N
XLogP1.69
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(ethyl 3-oxobutanoate);methane?
The IUPAC name of bis(ethyl 3-oxobutanoate);methane (CID 161351489) is bis(ethyl 3-oxobutanoate);methane.
What is the SMILES notation for bis(ethyl 3-oxobutanoate);methane?
The canonical SMILES for bis(ethyl 3-oxobutanoate);methane is C.CCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of bis(ethyl 3-oxobutanoate);methane?
The InChIKey is VNZHCGLOISQZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O3.CH4/c2*1-3-9-6(8)4-5(2)7;/h2*3-4H2,1-2H3;1H4.
What are the key properties of bis(ethyl 3-oxobutanoate);methane?
bis(ethyl 3-oxobutanoate);methane has a molecular weight of 276.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethyl 3-oxobutanoate);methane is sourced from PubChem (CID 161351489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).