1,1-dihydroperoxy-2-nonadecylcyclododecane

C31H62O4 — CID 154714655

IUPAC1,1-dihydroperoxy-2-nonadecylcyclododecane
SMILESCCCCCCCCCCCCCCCCCCCC1CCCCCCCCCCC1(OO)OO
InChIInChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-28-25-22-19-16-17-20-23-26-29-31(30,34-32)35-33/h30,32-33H,2-29H2,1H3
InChIKeyDGEDELNRSMHVJD-UHFFFAOYSA-N
MW498.83 g/mol
LogP11.23
Rot. Bonds20

About 1,1-dihydroperoxy-2-nonadecylcyclododecane

1,1-dihydroperoxy-2-nonadecylcyclododecane (PubChem CID 154714655) has the molecular formula C31H62O4 and a molecular weight of 498.83 g/mol. Its IUPAC name is 1,1-dihydroperoxy-2-nonadecylcyclododecane.

Molecular Properties

Compound Name1,1-dihydroperoxy-2-nonadecylcyclododecane
PubChem CID154714655
Molecular FormulaC31H62O4
Molecular Weight498.83 g/mol
Exact Mass498.46
IUPAC Name1,1-dihydroperoxy-2-nonadecylcyclododecane
SMILESCCCCCCCCCCCCCCCCCCCC1CCCCCCCCCCC1(OO)OO
InChIInChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-28-25-22-19-16-17-20-23-26-29-31(30,34-32)35-33/h30,32-33H,2-29H2,1H3
InChIKeyDGEDELNRSMHVJD-UHFFFAOYSA-N
XLogP11.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 511.23
H-Bond Donors ≤ 52
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 1,1-dihydroperoxy-2-nonadecylcyclododecane?
The IUPAC name of 1,1-dihydroperoxy-2-nonadecylcyclododecane (CID 154714655) is 1,1-dihydroperoxy-2-nonadecylcyclododecane.
What is the SMILES notation for 1,1-dihydroperoxy-2-nonadecylcyclododecane?
The canonical SMILES for 1,1-dihydroperoxy-2-nonadecylcyclododecane is CCCCCCCCCCCCCCCCCCCC1CCCCCCCCCCC1(OO)OO.
What is the InChIKey of 1,1-dihydroperoxy-2-nonadecylcyclododecane?
The InChIKey is DGEDELNRSMHVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-28-25-22-19-16-17-20-23-26-29-31(30,34-32)35-33/h30,32-33H,2-29H2,1H3.
What are the key properties of 1,1-dihydroperoxy-2-nonadecylcyclododecane?
1,1-dihydroperoxy-2-nonadecylcyclododecane has a molecular weight of 498.83 g/mol, XLogP of 11.23, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxy-2-nonadecylcyclododecane is sourced from PubChem (CID 154714655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).