tert-butyl 5-oxopentanoate

C9H16O3 — CID 10821075

IUPACtert-butyl 5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC=O
InChIInChI=1S/C9H16O3/c1-9(2,3)12-8(11)6-4-5-7-10/h7H,4-6H2,1-3H3
InChIKeyOJLCOAYTPHMGTM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds4

About tert-butyl 5-oxopentanoate

tert-butyl 5-oxopentanoate (PubChem CID 10821075) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is tert-butyl 5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 5-oxopentanoate
PubChem CID10821075
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametert-butyl 5-oxopentanoate
SMILESCC(C)(C)OC(=O)CCCC=O
InChIInChI=1S/C9H16O3/c1-9(2,3)12-8(11)6-4-5-7-10/h7H,4-6H2,1-3H3
InChIKeyOJLCOAYTPHMGTM-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 5-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 tert-butyl 5-oxopentanoate?
The IUPAC name of tert-butyl 5-oxopentanoate (CID 10821075) is tert-butyl 5-oxopentanoate.
What is the SMILES notation for tert-butyl 5-oxopentanoate?
The canonical SMILES for tert-butyl 5-oxopentanoate is CC(C)(C)OC(=O)CCCC=O.
What is the InChIKey of tert-butyl 5-oxopentanoate?
The InChIKey is OJLCOAYTPHMGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,3)12-8(11)6-4-5-7-10/h7H,4-6H2,1-3H3.
What are the key properties of tert-butyl 5-oxopentanoate?
tert-butyl 5-oxopentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxopentanoate is sourced from PubChem (CID 10821075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).