octanoyl tridecaneperoxoate

C21H40O4 — CID 141014591

IUPACoctanoyl tridecaneperoxoate
SMILESCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-13-15-17-19-21(23)25-24-20(22)18-16-14-8-6-4-2/h3-19H2,1-2H3
InChIKeyMAIPVVGGWBADOP-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.66
Rot. Bonds17

About octanoyl tridecaneperoxoate

octanoyl tridecaneperoxoate (PubChem CID 141014591) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is octanoyl tridecaneperoxoate.

Molecular Properties

Compound Nameoctanoyl tridecaneperoxoate
PubChem CID141014591
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Nameoctanoyl tridecaneperoxoate
SMILESCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-13-15-17-19-21(23)25-24-20(22)18-16-14-8-6-4-2/h3-19H2,1-2H3
InChIKeyMAIPVVGGWBADOP-UHFFFAOYSA-N
XLogP6.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
butanoyl octaneperoxoate
CID 155389347
propanoyl dodecaneperoxoate
CID 88596729
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
undecanoyloxy undecaneperoxoate
CID 88844001
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
amino nonaneperoxoate
CID 174849727
3-methylsulfanylpropanoyl hexadecaneperoxoate
CID 162488789

Frequently Asked Questions

What is the IUPAC name of octanoyl tridecaneperoxoate?
The IUPAC name of octanoyl tridecaneperoxoate (CID 141014591) is octanoyl tridecaneperoxoate.
What is the SMILES notation for octanoyl tridecaneperoxoate?
The canonical SMILES for octanoyl tridecaneperoxoate is CCCCCCCCCCCCC(=O)OOC(=O)CCCCCCC.
What is the InChIKey of octanoyl tridecaneperoxoate?
The InChIKey is MAIPVVGGWBADOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-13-15-17-19-21(23)25-24-20(22)18-16-14-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of octanoyl tridecaneperoxoate?
octanoyl tridecaneperoxoate has a molecular weight of 356.55 g/mol, XLogP of 6.66, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl tridecaneperoxoate is sourced from PubChem (CID 141014591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).