tert-butyl 2-oxo-4-phenylpentanoate

C15H20O3 — CID 12065885

IUPACtert-butyl 2-oxo-4-phenylpentanoate
SMILESCC(CC(=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-11(12-8-6-5-7-9-12)10-13(16)14(17)18-15(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyQWPBWDADPBZSTJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 2-oxo-4-phenylpentanoate

tert-butyl 2-oxo-4-phenylpentanoate (PubChem CID 12065885) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is tert-butyl 2-oxo-4-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-oxo-4-phenylpentanoate
PubChem CID12065885
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-oxo-4-phenylpentanoate
SMILESCC(CC(=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-11(12-8-6-5-7-9-12)10-13(16)14(17)18-15(2,3)4/h5-9,11H,10H2,1-4H3
InChIKeyQWPBWDADPBZSTJ-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-oxo-4-phenylpentanoate 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

1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Iophendylate
CID 7458
Ethyl 3-phenylpropionate
CID 16237
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Methyl 4-Phenylbutyrate
CID 281254
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
2-Methyl-4-phenyl-2-butyl acetate
CID 7633
1,1-Dimethyl-3-phenylpropyl isobutyrate
CID 61446
Ethyl alpha-benzylacetoacetate
CID 246929
Ethyl 2-ethyl-3-phenylpropanoate
CID 62469
Ethyl 3-cyano-3-phenylpyruvate
CID 22845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-4-phenylpentanoate?
The IUPAC name of tert-butyl 2-oxo-4-phenylpentanoate (CID 12065885) is tert-butyl 2-oxo-4-phenylpentanoate.
What is the SMILES notation for tert-butyl 2-oxo-4-phenylpentanoate?
The canonical SMILES for tert-butyl 2-oxo-4-phenylpentanoate is CC(CC(=O)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-oxo-4-phenylpentanoate?
The InChIKey is QWPBWDADPBZSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(12-8-6-5-7-9-12)10-13(16)14(17)18-15(2,3)4/h5-9,11H,10H2,1-4H3.
What are the key properties of tert-butyl 2-oxo-4-phenylpentanoate?
tert-butyl 2-oxo-4-phenylpentanoate has a molecular weight of 248.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-4-phenylpentanoate is sourced from PubChem (CID 12065885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).