1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane

C33H68O5 — CID 175225379

IUPAC1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane
SMILESCCCCCCCCOC(CCCCCCOCCCCCCCCCOOC)OCCCCCCCC
InChIInChI=1S/C33H68O5/c1-4-6-8-10-17-24-30-36-33(37-31-25-18-11-9-7-5-2)27-21-15-20-23-29-35-28-22-16-13-12-14-19-26-32-38-34-3/h33H,4-32H2,1-3H3
InChIKeyFZYVIQNIVHLDHE-UHFFFAOYSA-N
MW544.90 g/mol
LogP10.34
Rot. Bonds34

About 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane

1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane (PubChem CID 175225379) has the molecular formula C33H68O5 and a molecular weight of 544.90 g/mol. Its IUPAC name is 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane.

Molecular Properties

Compound Name1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane
PubChem CID175225379
Molecular FormulaC33H68O5
Molecular Weight544.90 g/mol
Exact Mass544.51
IUPAC Name1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane
SMILESCCCCCCCCOC(CCCCCCOCCCCCCCCCOOC)OCCCCCCCC
InChIInChI=1S/C33H68O5/c1-4-6-8-10-17-24-30-36-33(37-31-25-18-11-9-7-5-2)27-21-15-20-23-29-35-28-22-16-13-12-14-19-26-32-38-34-3/h33H,4-32H2,1-3H3
InChIKeyFZYVIQNIVHLDHE-UHFFFAOYSA-N
XLogP10.34
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.90
LogP ≤ 510.34
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

1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
1,1-dibutoxyoctane
CID 54557001
1-methylperoxydocosane
CID 173387093
1-methylperoxydecane
CID 20726912
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-dioctadecoxybutan-1-amine
CID 87498240
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane?
The IUPAC name of 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane (CID 175225379) is 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane.
What is the SMILES notation for 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane?
The canonical SMILES for 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane is CCCCCCCCOC(CCCCCCOCCCCCCCCCOOC)OCCCCCCCC.
What is the InChIKey of 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane?
The InChIKey is FZYVIQNIVHLDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H68O5/c1-4-6-8-10-17-24-30-36-33(37-31-25-18-11-9-7-5-2)27-21-15-20-23-29-35-28-22-16-13-12-14-19-26-32-38-34-3/h33H,4-32H2,1-3H3.
What are the key properties of 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane?
1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane has a molecular weight of 544.90 g/mol, XLogP of 10.34, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dioctoxyheptoxy)-9-methylperoxynonane is sourced from PubChem (CID 175225379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).