butyl 3-oxobutanoate;ethyl 3-oxobutanoate

C14H24O6 — CID 146405980

IUPACbutyl 3-oxobutanoate;ethyl 3-oxobutanoate
SMILESCCCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O3.C6H10O3/c1-3-4-5-11-8(10)6-7(2)9;1-3-9-6(8)4-5(2)7/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyVPDUBCCYJNUDIR-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.84
Rot. Bonds8

About butyl 3-oxobutanoate;ethyl 3-oxobutanoate

butyl 3-oxobutanoate;ethyl 3-oxobutanoate (PubChem CID 146405980) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is butyl 3-oxobutanoate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Namebutyl 3-oxobutanoate;ethyl 3-oxobutanoate
PubChem CID146405980
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Namebutyl 3-oxobutanoate;ethyl 3-oxobutanoate
SMILESCCCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O3.C6H10O3/c1-3-4-5-11-8(10)6-7(2)9;1-3-9-6(8)4-5(2)7/h3-6H2,1-2H3;3-4H2,1-2H3
InChIKeyVPDUBCCYJNUDIR-UHFFFAOYSA-N
XLogP1.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
tris(butan-1-olate);ethyl 3-oxobutanoate;zirconium(3+)
CID 159374848
ethyl 3-oxobutanoate;molecular nitrogen
CID 174817830
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxobutanoate;ethyl 3-oxobutanoate?
The IUPAC name of butyl 3-oxobutanoate;ethyl 3-oxobutanoate (CID 146405980) is butyl 3-oxobutanoate;ethyl 3-oxobutanoate.
What is the SMILES notation for butyl 3-oxobutanoate;ethyl 3-oxobutanoate?
The canonical SMILES for butyl 3-oxobutanoate;ethyl 3-oxobutanoate is CCCCOC(=O)CC(C)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of butyl 3-oxobutanoate;ethyl 3-oxobutanoate?
The InChIKey is VPDUBCCYJNUDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3.C6H10O3/c1-3-4-5-11-8(10)6-7(2)9;1-3-9-6(8)4-5(2)7/h3-6H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butyl 3-oxobutanoate;ethyl 3-oxobutanoate?
butyl 3-oxobutanoate;ethyl 3-oxobutanoate has a molecular weight of 288.34 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxobutanoate;ethyl 3-oxobutanoate is sourced from PubChem (CID 146405980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).