1,1-dihydroperoxy-2-octylcyclododecane

C20H40O4 — CID 134928107

IUPAC1,1-dihydroperoxy-2-octylcyclododecane
SMILESCCCCCCCCC1CCCCCCCCCCC1(OO)OO
InChIInChI=1S/C20H40O4/c1-2-3-4-5-10-13-16-19-17-14-11-8-6-7-9-12-15-18-20(19,23-21)24-22/h19,21-22H,2-18H2,1H3
InChIKeyKTQLDNYUYRUOPN-UHFFFAOYSA-N
MW344.54 g/mol
LogP6.94
Rot. Bonds9

About 1,1-dihydroperoxy-2-octylcyclododecane

1,1-dihydroperoxy-2-octylcyclododecane (PubChem CID 134928107) has the molecular formula C20H40O4 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1,1-dihydroperoxy-2-octylcyclododecane.

Molecular Properties

Compound Name1,1-dihydroperoxy-2-octylcyclododecane
PubChem CID134928107
Molecular FormulaC20H40O4
Molecular Weight344.54 g/mol
Exact Mass344.29
IUPAC Name1,1-dihydroperoxy-2-octylcyclododecane
SMILESCCCCCCCCC1CCCCCCCCCCC1(OO)OO
InChIInChI=1S/C20H40O4/c1-2-3-4-5-10-13-16-19-17-14-11-8-6-7-9-12-15-18-20(19,23-21)24-22/h19,21-22H,2-18H2,1H3
InChIKeyKTQLDNYUYRUOPN-UHFFFAOYSA-N
XLogP6.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 56.94
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-octylcyclododecane?
The IUPAC name of 1,1-dihydroperoxy-2-octylcyclododecane (CID 134928107) is 1,1-dihydroperoxy-2-octylcyclododecane.
What is the SMILES notation for 1,1-dihydroperoxy-2-octylcyclododecane?
The canonical SMILES for 1,1-dihydroperoxy-2-octylcyclododecane is CCCCCCCCC1CCCCCCCCCCC1(OO)OO.
What is the InChIKey of 1,1-dihydroperoxy-2-octylcyclododecane?
The InChIKey is KTQLDNYUYRUOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O4/c1-2-3-4-5-10-13-16-19-17-14-11-8-6-7-9-12-15-18-20(19,23-21)24-22/h19,21-22H,2-18H2,1H3.
What are the key properties of 1,1-dihydroperoxy-2-octylcyclododecane?
1,1-dihydroperoxy-2-octylcyclododecane has a molecular weight of 344.54 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroperoxy-2-octylcyclododecane is sourced from PubChem (CID 134928107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).