1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane

C22H36O4 — CID 11111286

IUPAC1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane
SMILESCOOC1(OOCCCc2ccccc2)CCCCCCCCCCC1
InChIInChI=1S/C22H36O4/c1-23-25-22(18-12-7-5-3-2-4-6-8-13-19-22)26-24-20-14-17-21-15-10-9-11-16-21/h9-11,15-16H,2-8,12-14,17-20H2,1H3
InChIKeyGJRIJJDHPXXJME-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.15
Rot. Bonds8

About 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane

1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane (PubChem CID 11111286) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane.

Molecular Properties

Compound Name1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane
PubChem CID11111286
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane
SMILESCOOC1(OOCCCc2ccccc2)CCCCCCCCCCC1
InChIInChI=1S/C22H36O4/c1-23-25-22(18-12-7-5-3-2-4-6-8-13-19-22)26-24-20-14-17-21-15-10-9-11-16-21/h9-11,15-16H,2-8,12-14,17-20H2,1H3
InChIKeyGJRIJJDHPXXJME-UHFFFAOYSA-N
XLogP6.15
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane?
The IUPAC name of 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane (CID 11111286) is 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane.
What is the SMILES notation for 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane?
The canonical SMILES for 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane is COOC1(OOCCCc2ccccc2)CCCCCCCCCCC1.
What is the InChIKey of 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane?
The InChIKey is GJRIJJDHPXXJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-23-25-22(18-12-7-5-3-2-4-6-8-13-19-22)26-24-20-14-17-21-15-10-9-11-16-21/h9-11,15-16H,2-8,12-14,17-20H2,1H3.
What are the key properties of 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane?
1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane has a molecular weight of 364.53 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylperoxy-1-(3-phenylpropylperoxy)cyclododecane is sourced from PubChem (CID 11111286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).