butanoyl octaneperoxoate

C12H22O4 — CID 155389347

IUPACbutanoyl octaneperoxoate
SMILESCCCCCCCC(=O)OOC(=O)CCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-10-12(14)16-15-11(13)9-4-2/h3-10H2,1-2H3
InChIKeyKMBWBOXNKWGEIY-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.15
Rot. Bonds8

About butanoyl octaneperoxoate

butanoyl octaneperoxoate (PubChem CID 155389347) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is butanoyl octaneperoxoate.

Molecular Properties

Compound Namebutanoyl octaneperoxoate
PubChem CID155389347
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namebutanoyl octaneperoxoate
SMILESCCCCCCCC(=O)OOC(=O)CCC
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-10-12(14)16-15-11(13)9-4-2/h3-10H2,1-2H3
InChIKeyKMBWBOXNKWGEIY-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.15
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
octanoyl tridecaneperoxoate
CID 141014591
propanoyl dodecaneperoxoate
CID 88596729
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
acetyl decaneperoxoate
CID 18943120
undecanoyloxy undecaneperoxoate
CID 88844001
butanoyl 2-oxodecaneperoxoate
CID 140747300
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904

Frequently Asked Questions

What is the IUPAC name of butanoyl octaneperoxoate?
The IUPAC name of butanoyl octaneperoxoate (CID 155389347) is butanoyl octaneperoxoate.
What is the SMILES notation for butanoyl octaneperoxoate?
The canonical SMILES for butanoyl octaneperoxoate is CCCCCCCC(=O)OOC(=O)CCC.
What is the InChIKey of butanoyl octaneperoxoate?
The InChIKey is KMBWBOXNKWGEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-8-10-12(14)16-15-11(13)9-4-2/h3-10H2,1-2H3.
What are the key properties of butanoyl octaneperoxoate?
butanoyl octaneperoxoate has a molecular weight of 230.30 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl octaneperoxoate is sourced from PubChem (CID 155389347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).