1-octylperoxyoctane

C16H34O2 — CID 29430

IUPAC1-octylperoxyoctane
SMILESCCCCCCCCOOCCCCCCCC
InChIInChI=1S/C16H34O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyLWRXNMLZNDYFAW-UHFFFAOYSA-N
MW258.45 g/mol
LogP5.66
Rot. Bonds15

About 1-octylperoxyoctane

1-octylperoxyoctane (PubChem CID 29430) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is 1-octylperoxyoctane.

Molecular Properties

Compound Name1-octylperoxyoctane
PubChem CID29430
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Name1-octylperoxyoctane
SMILESCCCCCCCCOOCCCCCCCC
InChIInChI=1S/C16H34O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyLWRXNMLZNDYFAW-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.45
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-octylperoxyoctane?
The IUPAC name of 1-octylperoxyoctane (CID 29430) is 1-octylperoxyoctane.
What is the SMILES notation for 1-octylperoxyoctane?
The canonical SMILES for 1-octylperoxyoctane is CCCCCCCCOOCCCCCCCC.
What is the InChIKey of 1-octylperoxyoctane?
The InChIKey is LWRXNMLZNDYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 1-octylperoxyoctane?
1-octylperoxyoctane has a molecular weight of 258.45 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylperoxyoctane is sourced from PubChem (CID 29430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).