1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane

C35H72O5 — CID 141003056

IUPAC1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
SMILESCCCCCCCCOOCCCCCCCCC(OCCCCC)(OCCCCCC)OCCCCCCC
InChIInChI=1S/C35H72O5/c1-5-9-13-16-21-27-33-39-40-34-28-22-18-17-19-23-29-35(36-30-24-12-8-4,37-31-25-15-11-7-3)38-32-26-20-14-10-6-2/h5-34H2,1-4H3
InChIKeyULTRLFJMJXXDRB-UHFFFAOYSA-N
MW572.96 g/mol
LogP11.47
Rot. Bonds35

About 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane

1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane (PubChem CID 141003056) has the molecular formula C35H72O5 and a molecular weight of 572.96 g/mol. Its IUPAC name is 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane.

Molecular Properties

Compound Name1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
PubChem CID141003056
Molecular FormulaC35H72O5
Molecular Weight572.96 g/mol
Exact Mass572.54
IUPAC Name1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane
SMILESCCCCCCCCOOCCCCCCCCC(OCCCCC)(OCCCCCC)OCCCCCCC
InChIInChI=1S/C35H72O5/c1-5-9-13-16-21-27-33-39-40-34-28-22-18-17-19-23-29-35(36-30-24-12-8-4,37-31-25-15-11-7-3)38-32-26-20-14-10-6-2/h5-34H2,1-4H3
InChIKeyULTRLFJMJXXDRB-UHFFFAOYSA-N
XLogP11.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.96
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 177243868
CID 177243868
1,1,1-tributoxy-10-propoxydecane
CID 150583223
1-octylperoxynonane
CID 151564626
9-heptoxy-9-methylhenicosane
CID 91127088
CID 177243873
CID 177243873
ruthenium;1,1,1-triethoxydecane
CID 157324278
10-decoxy-10-nonylnonadecane
CID 150430521
2-dodecoxy-2-methyltetradecane
CID 158074564
1-pentylperoxypentane;sulfane
CID 174916685
4,4-dipentoxytridecane
CID 150402661
1-decoxydecane-1,1-diamine
CID 87410137
1-butoxyperoxynonane
CID 90110144

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane?
The IUPAC name of 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane (CID 141003056) is 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane.
What is the SMILES notation for 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane?
The canonical SMILES for 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane is CCCCCCCCOOCCCCCCCCC(OCCCCC)(OCCCCCC)OCCCCCCC.
What is the InChIKey of 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane?
The InChIKey is ULTRLFJMJXXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O5/c1-5-9-13-16-21-27-33-39-40-34-28-22-18-17-19-23-29-35(36-30-24-12-8-4,37-31-25-15-11-7-3)38-32-26-20-14-10-6-2/h5-34H2,1-4H3.
What are the key properties of 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane?
1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane has a molecular weight of 572.96 g/mol, XLogP of 11.47, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-1-hexoxy-9-octylperoxy-1-pentoxynonane is sourced from PubChem (CID 141003056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).