tert-butyl 4-oxo-4-phenylbutanoate

C14H18O3 — CID 11746573

IUPACtert-butyl 4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRMOWBCSZHHXPCH-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl 4-oxo-4-phenylbutanoate

tert-butyl 4-oxo-4-phenylbutanoate (PubChem CID 11746573) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-phenylbutanoate
PubChem CID11746573
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nametert-butyl 4-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyRMOWBCSZHHXPCH-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
tert-butyl 4-oxo-4-pyrimidin-5-ylbutanoate
CID 121449097
tert-butyl 5-(4-bromophenyl)-5-oxopentanoate
CID 146502314
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
phenacyl 3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 57134077
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenacylamino)butanoic acid
CID 176600849
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
(2-methyl-5,8-dioxo-8-phenyloctan-2-yl) acetate
CID 11687880
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
tert-butyl 2-[benzoyl(methyl)amino]acetate
CID 78991310
CID 162139404
CID 162139404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl 4-oxo-4-phenylbutanoate (CID 11746573) is tert-butyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl 4-oxo-4-phenylbutanoate is CC(C)(C)OC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-oxo-4-phenylbutanoate?
The InChIKey is RMOWBCSZHHXPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-4-phenylbutanoate?
tert-butyl 4-oxo-4-phenylbutanoate has a molecular weight of 234.29 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 11746573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).