2-phenylpropan-2-yl dodecaneperoxoate

C21H34O3 — CID 139990274

IUPAC2-phenylpropan-2-yl dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-15-18-20(22)23-24-21(2,3)19-16-13-12-14-17-19/h12-14,16-17H,4-11,15,18H2,1-3H3
InChIKeyGAISKCVITQQZQZ-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.32
Rot. Bonds13

About 2-phenylpropan-2-yl dodecaneperoxoate

2-phenylpropan-2-yl dodecaneperoxoate (PubChem CID 139990274) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-phenylpropan-2-yl dodecaneperoxoate.

Molecular Properties

Compound Name2-phenylpropan-2-yl dodecaneperoxoate
PubChem CID139990274
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name2-phenylpropan-2-yl dodecaneperoxoate
SMILESCCCCCCCCCCCC(=O)OOC(C)(C)c1ccccc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-15-18-20(22)23-24-21(2,3)19-16-13-12-14-17-19/h12-14,16-17H,4-11,15,18H2,1-3H3
InChIKeyGAISKCVITQQZQZ-UHFFFAOYSA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl dodecaneperoxoate?
The IUPAC name of 2-phenylpropan-2-yl dodecaneperoxoate (CID 139990274) is 2-phenylpropan-2-yl dodecaneperoxoate.
What is the SMILES notation for 2-phenylpropan-2-yl dodecaneperoxoate?
The canonical SMILES for 2-phenylpropan-2-yl dodecaneperoxoate is CCCCCCCCCCCC(=O)OOC(C)(C)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl dodecaneperoxoate?
The InChIKey is GAISKCVITQQZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-8-9-10-11-15-18-20(22)23-24-21(2,3)19-16-13-12-14-17-19/h12-14,16-17H,4-11,15,18H2,1-3H3.
What are the key properties of 2-phenylpropan-2-yl dodecaneperoxoate?
2-phenylpropan-2-yl dodecaneperoxoate has a molecular weight of 334.50 g/mol, XLogP of 6.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl dodecaneperoxoate is sourced from PubChem (CID 139990274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).