1-phenylpropyl butaneperoxoate

C13H18O3 — CID 174751754

IUPAC1-phenylpropyl butaneperoxoate
SMILESCCCC(=O)OOC(CC)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-8-13(14)16-15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChIKeyBHEZCWLLSHOLKS-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.41
Rot. Bonds6

About 1-phenylpropyl butaneperoxoate

1-phenylpropyl butaneperoxoate (PubChem CID 174751754) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 1-phenylpropyl butaneperoxoate.

Molecular Properties

Compound Name1-phenylpropyl butaneperoxoate
PubChem CID174751754
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name1-phenylpropyl butaneperoxoate
SMILESCCCC(=O)OOC(CC)c1ccccc1
InChIInChI=1S/C13H18O3/c1-3-8-13(14)16-15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3
InChIKeyBHEZCWLLSHOLKS-UHFFFAOYSA-N
XLogP3.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.41
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

1-phenylpropyl 2-phenylethaneperoxoate
CID 174752064
(2-amino-1,2-diphenylethyl) butaneperoxoate
CID 140985568
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
1-phenylpropyl 2-hydroxyacetate
CID 174847309
methane;1-phenylethyl butanoate
CID 175131064
1-phenylpropyl 2-phenylacetate
CID 59360641
1-phenylpropyl 2-phenylpropanoate
CID 174489936
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
diphenoxymethyl butanoate
CID 66798097
butanoyloxy(phenyl)methanesulfinic acid
CID 175283341
[(1R)-2-chloro-1-phenylethyl] pentanoate
CID 71352661
phenyl butanoate
CID 20354

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl butaneperoxoate?
The IUPAC name of 1-phenylpropyl butaneperoxoate (CID 174751754) is 1-phenylpropyl butaneperoxoate.
What is the SMILES notation for 1-phenylpropyl butaneperoxoate?
The canonical SMILES for 1-phenylpropyl butaneperoxoate is CCCC(=O)OOC(CC)c1ccccc1.
What is the InChIKey of 1-phenylpropyl butaneperoxoate?
The InChIKey is BHEZCWLLSHOLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-13(14)16-15-12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3.
What are the key properties of 1-phenylpropyl butaneperoxoate?
1-phenylpropyl butaneperoxoate has a molecular weight of 222.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl butaneperoxoate is sourced from PubChem (CID 174751754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).