butyl 4-oxopentanoate

C9H16O3 — CID 16331

IUPACbutyl 4-oxopentanoate
SMILESCCCCOC(=O)CCC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
InChIKeyISBWNEKJSSLXOD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About butyl 4-oxopentanoate

butyl 4-oxopentanoate (PubChem CID 16331) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is butyl 4-oxopentanoate.

Molecular Properties

Compound Namebutyl 4-oxopentanoate
PubChem CID16331
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namebutyl 4-oxopentanoate
SMILESCCCCOC(=O)CCC(C)=O
InChIInChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3
InChIKeyISBWNEKJSSLXOD-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-oxopentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxopentanoate?
The IUPAC name of butyl 4-oxopentanoate (CID 16331) is butyl 4-oxopentanoate.
What is the SMILES notation for butyl 4-oxopentanoate?
The canonical SMILES for butyl 4-oxopentanoate is CCCCOC(=O)CCC(C)=O.
What is the InChIKey of butyl 4-oxopentanoate?
The InChIKey is ISBWNEKJSSLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3.
What are the key properties of butyl 4-oxopentanoate?
butyl 4-oxopentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxopentanoate is sourced from PubChem (CID 16331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).