2-phenylpropan-2-yl 3-oxobutanoate

C13H16O3 — CID 13319262

IUPAC2-phenylpropan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(14)9-12(15)16-13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyGMWRLZCGZFSPCW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.44
Rot. Bonds4

About 2-phenylpropan-2-yl 3-oxobutanoate

2-phenylpropan-2-yl 3-oxobutanoate (PubChem CID 13319262) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 3-oxobutanoate
PubChem CID13319262
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-phenylpropan-2-yl 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C13H16O3/c1-10(14)9-12(15)16-13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyGMWRLZCGZFSPCW-UHFFFAOYSA-N
XLogP2.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.44
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

[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
CID 54417005
2-phenylpropan-2-yl 2-aminoacetate;2-phenylpropan-2-yl propanoate
CID 160872779
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
2-phenylpropan-2-yl carbamate;propane
CID 175117543
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
(1-methoxy-1,1-diphenylpropan-2-yl) 3-oxobutanoate
CID 174762715
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
CID 174998707
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 3-oxobutanoate?
The IUPAC name of 2-phenylpropan-2-yl 3-oxobutanoate (CID 13319262) is 2-phenylpropan-2-yl 3-oxobutanoate.
What is the SMILES notation for 2-phenylpropan-2-yl 3-oxobutanoate?
The canonical SMILES for 2-phenylpropan-2-yl 3-oxobutanoate is CC(=O)CC(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 3-oxobutanoate?
The InChIKey is GMWRLZCGZFSPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(14)9-12(15)16-13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yl 3-oxobutanoate?
2-phenylpropan-2-yl 3-oxobutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 3-oxobutanoate is sourced from PubChem (CID 13319262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).