butyl 2-acetyl-3-oxobutanoate

C10H16O4 — CID 4571459

IUPACbutyl 2-acetyl-3-oxobutanoate
SMILESCCCCOC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-5-6-14-10(13)9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
InChIKeyFKUJTCIOHWCNON-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.12
Rot. Bonds6

About butyl 2-acetyl-3-oxobutanoate

butyl 2-acetyl-3-oxobutanoate (PubChem CID 4571459) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is butyl 2-acetyl-3-oxobutanoate.

Molecular Properties

Compound Namebutyl 2-acetyl-3-oxobutanoate
PubChem CID4571459
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namebutyl 2-acetyl-3-oxobutanoate
SMILESCCCCOC(=O)C(C(C)=O)C(C)=O
InChIInChI=1S/C10H16O4/c1-4-5-6-14-10(13)9(7(2)11)8(3)12/h9H,4-6H2,1-3H3
InChIKeyFKUJTCIOHWCNON-UHFFFAOYSA-N
XLogP1.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 2-acetyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-oxo-2-phosphanylbutanoate
CID 174582333
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
butyl 2-butylhexanoate;stannane
CID 172996715
heptyl 2-methyl-3-oxobutanoate
CID 176903126
tris(butoxycarbonyl)azanium
CID 173216839
acetic acid;dibutyl oxalate
CID 175057200
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407

Frequently Asked Questions

What is the IUPAC name of butyl 2-acetyl-3-oxobutanoate?
The IUPAC name of butyl 2-acetyl-3-oxobutanoate (CID 4571459) is butyl 2-acetyl-3-oxobutanoate.
What is the SMILES notation for butyl 2-acetyl-3-oxobutanoate?
The canonical SMILES for butyl 2-acetyl-3-oxobutanoate is CCCCOC(=O)C(C(C)=O)C(C)=O.
What is the InChIKey of butyl 2-acetyl-3-oxobutanoate?
The InChIKey is FKUJTCIOHWCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-5-6-14-10(13)9(7(2)11)8(3)12/h9H,4-6H2,1-3H3.
What are the key properties of butyl 2-acetyl-3-oxobutanoate?
butyl 2-acetyl-3-oxobutanoate has a molecular weight of 200.23 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-acetyl-3-oxobutanoate is sourced from PubChem (CID 4571459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).