tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate

C16H22O3 — CID 101240317

IUPACtert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate
SMILESCC[C@@](C(C)=O)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-6-16(12(2)17,13-10-8-7-9-11-13)14(18)19-15(3,4)5/h7-11H,6H2,1-5H3/t16-/m0/s1
InChIKeyHXEKJBBERVKYDF-INIZCTEOSA-N
MW262.35 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate

tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate (PubChem CID 101240317) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate
PubChem CID101240317
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nametert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate
SMILESCC[C@@](C(C)=O)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H22O3/c1-6-16(12(2)17,13-10-8-7-9-11-13)14(18)19-15(3,4)5/h7-11H,6H2,1-5H3/t16-/m0/s1
InChIKeyHXEKJBBERVKYDF-INIZCTEOSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Pentyl phenylacetate
CID 98492
Phenethyl decanoate
CID 112733
Ethyl alpha-benzylacetoacetate
CID 246929
Linalyl phenylacetate
CID 251529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate?
The IUPAC name of tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate (CID 101240317) is tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate is CC[C@@](C(C)=O)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate?
The InChIKey is HXEKJBBERVKYDF-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22O3/c1-6-16(12(2)17,13-10-8-7-9-11-13)14(18)19-15(3,4)5/h7-11H,6H2,1-5H3/t16-/m0/s1.
What are the key properties of tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate?
tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate has a molecular weight of 262.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethyl-3-oxo-2-phenylbutanoate is sourced from PubChem (CID 101240317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).