propan-2-yl 3-phenylpropaneperoxoate

C12H16O3 — CID 150450649

IUPACpropan-2-yl 3-phenylpropaneperoxoate
SMILESCC(C)OOC(=O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-10(2)14-15-12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHNSKAWSMTAFKMB-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.50
Rot. Bonds5

About propan-2-yl 3-phenylpropaneperoxoate

propan-2-yl 3-phenylpropaneperoxoate (PubChem CID 150450649) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is propan-2-yl 3-phenylpropaneperoxoate.

Molecular Properties

Compound Namepropan-2-yl 3-phenylpropaneperoxoate
PubChem CID150450649
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namepropan-2-yl 3-phenylpropaneperoxoate
SMILESCC(C)OOC(=O)CCc1ccccc1
InChIInChI=1S/C12H16O3/c1-10(2)14-15-12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyHNSKAWSMTAFKMB-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.50
H-Bond Donors ≤ 50
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

3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
butan-2-yl 3-phenylpropanoate
CID 562005
3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
propanoyl 3-phenylpropanoate
CID 19437711
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
dichloromethyl 3-phenylpropanoate
CID 174396202
[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57072344
ethyl 4-methylpentanoate;ethyl 3-phenylpropanoate
CID 174922594
ethyl 2-(3-phenylpropanoyloxy)propanoate
CID 13096485
2-chloroethyl 3-phenylpropanoate
CID 13096483

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-phenylpropaneperoxoate?
The IUPAC name of propan-2-yl 3-phenylpropaneperoxoate (CID 150450649) is propan-2-yl 3-phenylpropaneperoxoate.
What is the SMILES notation for propan-2-yl 3-phenylpropaneperoxoate?
The canonical SMILES for propan-2-yl 3-phenylpropaneperoxoate is CC(C)OOC(=O)CCc1ccccc1.
What is the InChIKey of propan-2-yl 3-phenylpropaneperoxoate?
The InChIKey is HNSKAWSMTAFKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-10(2)14-15-12(13)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of propan-2-yl 3-phenylpropaneperoxoate?
propan-2-yl 3-phenylpropaneperoxoate has a molecular weight of 208.26 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-phenylpropaneperoxoate is sourced from PubChem (CID 150450649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).