acetyl 4-oxo-2-phenylbutaneperoxoate

C12H12O5 — CID 142664456

IUPACacetyl 4-oxo-2-phenylbutaneperoxoate
SMILESCC(=O)OOC(=O)C(CC=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-9(14)16-17-12(15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyHLZDUYVWBPGIMD-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.38
Rot. Bonds4

About acetyl 4-oxo-2-phenylbutaneperoxoate

acetyl 4-oxo-2-phenylbutaneperoxoate (PubChem CID 142664456) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is acetyl 4-oxo-2-phenylbutaneperoxoate.

Molecular Properties

Compound Nameacetyl 4-oxo-2-phenylbutaneperoxoate
PubChem CID142664456
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Nameacetyl 4-oxo-2-phenylbutaneperoxoate
SMILESCC(=O)OOC(=O)C(CC=O)c1ccccc1
InChIInChI=1S/C12H12O5/c1-9(14)16-17-12(15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3
InChIKeyHLZDUYVWBPGIMD-UHFFFAOYSA-N
XLogP1.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-benzylphenyl)-4-oxobutanoate
CID 142839906
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
methyl 2-phenylhex-4-enoate
CID 141185877
(3-methyl-2-phenylbutanoyl) 3-methyl-2-phenylbutaneperoxoate
CID 18381033
acetyl 2-phenyl-3-sulfanylpropanoate
CID 141200129
6-(4-aminophenyl)-4-oxo-3-phenylhexanal
CID 57268469
methyl 2-[3-(dibenzylamino)phenyl]-4-oxobutanoate
CID 90976127
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
methyl 2-benzyl-4-oxobutanoate
CID 10608348
(3R)-3-amino-3-phenylpropanal
CID 142843115
(3R)-3-phenylbutanal
CID 10877278
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659

Frequently Asked Questions

What is the IUPAC name of acetyl 4-oxo-2-phenylbutaneperoxoate?
The IUPAC name of acetyl 4-oxo-2-phenylbutaneperoxoate (CID 142664456) is acetyl 4-oxo-2-phenylbutaneperoxoate.
What is the SMILES notation for acetyl 4-oxo-2-phenylbutaneperoxoate?
The canonical SMILES for acetyl 4-oxo-2-phenylbutaneperoxoate is CC(=O)OOC(=O)C(CC=O)c1ccccc1.
What is the InChIKey of acetyl 4-oxo-2-phenylbutaneperoxoate?
The InChIKey is HLZDUYVWBPGIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-9(14)16-17-12(15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8,11H,7H2,1H3.
What are the key properties of acetyl 4-oxo-2-phenylbutaneperoxoate?
acetyl 4-oxo-2-phenylbutaneperoxoate has a molecular weight of 236.22 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-oxo-2-phenylbutaneperoxoate is sourced from PubChem (CID 142664456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).