tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate

C15H26O6 — CID 174823167

IUPACtert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
SMILESCC(=O)CC(=O)OC(C)(C)C.CCOC(=O)CC(=O)CC
InChIInChI=1S/C8H14O3.C7H12O3/c1-6(9)5-7(10)11-8(2,3)4;1-3-6(8)5-7(9)10-4-2/h5H2,1-4H3;3-5H2,1-2H3
InChIKeyHAJIEVKVSGNWKO-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate

tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate (PubChem CID 174823167) has the molecular formula C15H26O6 and a molecular weight of 302.37 g/mol. Its IUPAC name is tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
PubChem CID174823167
Molecular FormulaC15H26O6
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate
SMILESCC(=O)CC(=O)OC(C)(C)C.CCOC(=O)CC(=O)CC
InChIInChI=1S/C8H14O3.C7H12O3/c1-6(9)5-7(10)11-8(2,3)4;1-3-6(8)5-7(9)10-4-2/h5H2,1-4H3;3-5H2,1-2H3
InChIKeyHAJIEVKVSGNWKO-UHFFFAOYSA-N
XLogP2.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.23
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

tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
cobalt;ethyl 3-oxobutanoate
CID 87182205
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
tert-butyl 3-[bis(2-ethoxy-2-oxoethyl)amino]-3-oxopropanoate
CID 142661565
benzene;ethyl 3-oxobutanoate
CID 142838221
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate?
The IUPAC name of tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate (CID 174823167) is tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate.
What is the SMILES notation for tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate?
The canonical SMILES for tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate is CC(=O)CC(=O)OC(C)(C)C.CCOC(=O)CC(=O)CC.
What is the InChIKey of tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate?
The InChIKey is HAJIEVKVSGNWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C7H12O3/c1-6(9)5-7(10)11-8(2,3)4;1-3-6(8)5-7(9)10-4-2/h5H2,1-4H3;3-5H2,1-2H3.
What are the key properties of tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate?
tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate has a molecular weight of 302.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxobutanoate;ethyl 3-oxopentanoate is sourced from PubChem (CID 174823167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).