butyl 3-oxobutanoate

C8H14O3 — CID 11576

IUPACbutyl 3-oxobutanoate
SMILESCCCCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
InChIKeyREIYHFWZISXFKU-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.31
Rot. Bonds5

About butyl 3-oxobutanoate

butyl 3-oxobutanoate (PubChem CID 11576) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl 3-oxobutanoate.

Molecular Properties

Compound Namebutyl 3-oxobutanoate
PubChem CID11576
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebutyl 3-oxobutanoate
SMILESCCCCOC(=O)CC(C)=O
InChIInChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3
InChIKeyREIYHFWZISXFKU-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Methyl acetoacetate
CID 7757
Ethyl Acetoacetate
CID 8868
Butanoic acid, 2-ethyl-3-oxo-, ethyl ester
CID 79065
Ethyl 2-methylacetoacetate
CID 701
Tert-butyl acetoacetate
CID 15538
Isoamyl acetoacetate
CID 61296
Isobutyl acetoacetate
CID 522677
Butanoic acid, 4,4-difluoro-3-oxo-, ethyl ester
CID 67697
Ethyl 2-fluoro-3-oxobutanoate
CID 230078
Ethyl 2,2-dimethylacetoacetate
CID 69002
Ethyl 3-oxovalerate
CID 78656
1,3-Diethyl 2-acetylpropanedioate
CID 136365

Frequently Asked Questions

What is the IUPAC name of butyl 3-oxobutanoate?
The IUPAC name of butyl 3-oxobutanoate (CID 11576) is butyl 3-oxobutanoate.
What is the SMILES notation for butyl 3-oxobutanoate?
The canonical SMILES for butyl 3-oxobutanoate is CCCCOC(=O)CC(C)=O.
What is the InChIKey of butyl 3-oxobutanoate?
The InChIKey is REIYHFWZISXFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3.
What are the key properties of butyl 3-oxobutanoate?
butyl 3-oxobutanoate has a molecular weight of 158.20 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-oxobutanoate is sourced from PubChem (CID 11576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).