[(2R)-4-oxo-4-phenylbutan-2-yl] acetate

C12H14O3 — CID 71440942

IUPAC[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(15-10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyMPODLFKNAJBQES-SECBINFHSA-N
MW206.24 g/mol
LogP2.21
Rot. Bonds4

About [(2R)-4-oxo-4-phenylbutan-2-yl] acetate

[(2R)-4-oxo-4-phenylbutan-2-yl] acetate (PubChem CID 71440942) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [(2R)-4-oxo-4-phenylbutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
PubChem CID71440942
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[(2R)-4-oxo-4-phenylbutan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(15-10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1
InChIKeyMPODLFKNAJBQES-SECBINFHSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
4-chloro-3-hydroxy-1-phenylpentan-1-one
CID 15327489
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
2,6-dimethylheptan-4-one;3-methyl-1-phenylbutan-1-one
CID 174883238
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625
(2S)-2-methyl-4-oxo-4-phenylbutanenitrile
CID 92981541
(3R)-1,3-diphenylpentane-1,4-dione
CID 90658388
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-oxo-4-phenylbutan-2-yl] acetate?
The IUPAC name of [(2R)-4-oxo-4-phenylbutan-2-yl] acetate (CID 71440942) is [(2R)-4-oxo-4-phenylbutan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-oxo-4-phenylbutan-2-yl] acetate?
The canonical SMILES for [(2R)-4-oxo-4-phenylbutan-2-yl] acetate is CC(=O)O[C@H](C)CC(=O)c1ccccc1.
What is the InChIKey of [(2R)-4-oxo-4-phenylbutan-2-yl] acetate?
The InChIKey is MPODLFKNAJBQES-SECBINFHSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(15-10(2)13)8-12(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-4-oxo-4-phenylbutan-2-yl] acetate?
[(2R)-4-oxo-4-phenylbutan-2-yl] acetate has a molecular weight of 206.24 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-oxo-4-phenylbutan-2-yl] acetate is sourced from PubChem (CID 71440942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).