1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone

C11H14O3 — CID 125477987

IUPAC1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H](C)COO)cc1
InChIInChI=1S/C11H14O3/c1-8(7-14-13)10-3-5-11(6-4-10)9(2)12/h3-6,8,13H,7H2,1-2H3/t8-/m0/s1
InChIKeyAOUDMHCJTSTMSZ-QMMMGPOBSA-N
MW194.23 g/mol
LogP2.48
Rot. Bonds4

About 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone

1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone (PubChem CID 125477987) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
PubChem CID125477987
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone
SMILESCC(=O)c1ccc([C@@H](C)COO)cc1
InChIInChI=1S/C11H14O3/c1-8(7-14-13)10-3-5-11(6-4-10)9(2)12/h3-6,8,13H,7H2,1-2H3/t8-/m0/s1
InChIKeyAOUDMHCJTSTMSZ-QMMMGPOBSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]ethanone
CID 148826894
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
1-[4-(1-methoxyethyl)phenyl]ethanone
CID 12735290
1-[4-(1-hydroxy-2-methoxyethyl)phenyl]ethanone
CID 173353549
1-[4-[(1R)-1-ethoxyethyl]phenyl]ethanone
CID 124500301
N-[4-(1-hydroperoxypropan-2-yl)phenyl]methanimine
CID 59888489
3-[4-(4-acetylphenyl)phenyl]butyl acetate
CID 139763470
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
methyl (10R)-10-(4-acetylphenyl)undecanoate
CID 92532248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone (CID 125477987) is 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone is CC(=O)c1ccc([C@@H](C)COO)cc1.
What is the InChIKey of 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone?
The InChIKey is AOUDMHCJTSTMSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(7-14-13)10-3-5-11(6-4-10)9(2)12/h3-6,8,13H,7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone?
1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone has a molecular weight of 194.23 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-hydroperoxypropan-2-yl]phenyl]ethanone is sourced from PubChem (CID 125477987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).