octanoyl 2-(2-oxopropyl)octaneperoxoate

C19H34O5 — CID 57238854

IUPACoctanoyl 2-(2-oxopropyl)octaneperoxoate
SMILESCCCCCCCC(=O)OOC(=O)C(CCCCCC)CC(C)=O
InChIInChI=1S/C19H34O5/c1-4-6-8-10-12-14-18(21)23-24-19(22)17(15-16(3)20)13-11-9-7-5-2/h17H,4-15H2,1-3H3
InChIKeyBIZJJQFCCXYMGS-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.91
Rot. Bonds14

About octanoyl 2-(2-oxopropyl)octaneperoxoate

octanoyl 2-(2-oxopropyl)octaneperoxoate (PubChem CID 57238854) has the molecular formula C19H34O5 and a molecular weight of 342.48 g/mol. Its IUPAC name is octanoyl 2-(2-oxopropyl)octaneperoxoate.

Molecular Properties

Compound Nameoctanoyl 2-(2-oxopropyl)octaneperoxoate
PubChem CID57238854
Molecular FormulaC19H34O5
Molecular Weight342.48 g/mol
Exact Mass342.24
IUPAC Nameoctanoyl 2-(2-oxopropyl)octaneperoxoate
SMILESCCCCCCCC(=O)OOC(=O)C(CCCCCC)CC(C)=O
InChIInChI=1S/C19H34O5/c1-4-6-8-10-12-14-18(21)23-24-19(22)17(15-16(3)20)13-11-9-7-5-2/h17H,4-15H2,1-3H3
InChIKeyBIZJJQFCCXYMGS-UHFFFAOYSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

octanoyl 2-octyldodecaneperoxoate
CID 140895237
pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
acetyl decaneperoxoate
CID 18943120
acetyl ethaneperoxoate;decanoyl decaneperoxoate;dodecanoyl dodecaneperoxoate
CID 159864612
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
butanoyl octaneperoxoate
CID 155389347

Frequently Asked Questions

What is the IUPAC name of octanoyl 2-(2-oxopropyl)octaneperoxoate?
The IUPAC name of octanoyl 2-(2-oxopropyl)octaneperoxoate (CID 57238854) is octanoyl 2-(2-oxopropyl)octaneperoxoate.
What is the SMILES notation for octanoyl 2-(2-oxopropyl)octaneperoxoate?
The canonical SMILES for octanoyl 2-(2-oxopropyl)octaneperoxoate is CCCCCCCC(=O)OOC(=O)C(CCCCCC)CC(C)=O.
What is the InChIKey of octanoyl 2-(2-oxopropyl)octaneperoxoate?
The InChIKey is BIZJJQFCCXYMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O5/c1-4-6-8-10-12-14-18(21)23-24-19(22)17(15-16(3)20)13-11-9-7-5-2/h17H,4-15H2,1-3H3.
What are the key properties of octanoyl 2-(2-oxopropyl)octaneperoxoate?
octanoyl 2-(2-oxopropyl)octaneperoxoate has a molecular weight of 342.48 g/mol, XLogP of 4.91, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl 2-(2-oxopropyl)octaneperoxoate is sourced from PubChem (CID 57238854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).