tert-butyl 2-oxo-3-phenylbutanoate

C14H18O3 — CID 13462065

IUPACtert-butyl 2-oxo-3-phenylbutanoate
SMILESCC(C(=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(11-8-6-5-7-9-11)12(15)13(16)17-14(2,3)4/h5-10H,1-4H3
InChIKeyKZXRURFPSXEKPS-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl 2-oxo-3-phenylbutanoate

tert-butyl 2-oxo-3-phenylbutanoate (PubChem CID 13462065) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-phenylbutanoate
PubChem CID13462065
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 2-oxo-3-phenylbutanoate
SMILESCC(C(=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O3/c1-10(11-8-6-5-7-9-11)12(15)13(16)17-14(2,3)4/h5-10H,1-4H3
InChIKeyKZXRURFPSXEKPS-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Phenylpyruvic acid
CID 997
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Iophendylate
CID 7458
Isoamyl phenylacetate
CID 7600
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Ibuprofen, Sodium Salt
CID 5338317
Ethyl 4-phenylbutanoate
CID 61452
3-Phenyl propyl hexanoate
CID 221417
Butyl phenylacetate
CID 31210
3-Hexenyl phenylacetate, (3Z)-
CID 5367698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-phenylbutanoate?
The IUPAC name of tert-butyl 2-oxo-3-phenylbutanoate (CID 13462065) is tert-butyl 2-oxo-3-phenylbutanoate.
What is the SMILES notation for tert-butyl 2-oxo-3-phenylbutanoate?
The canonical SMILES for tert-butyl 2-oxo-3-phenylbutanoate is CC(C(=O)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl 2-oxo-3-phenylbutanoate?
The InChIKey is KZXRURFPSXEKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(11-8-6-5-7-9-11)12(15)13(16)17-14(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 2-oxo-3-phenylbutanoate?
tert-butyl 2-oxo-3-phenylbutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-phenylbutanoate is sourced from PubChem (CID 13462065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).