octanoyl 2-octyldodecaneperoxoate

C28H54O4 — CID 140895237

IUPACoctanoyl 2-octyldodecaneperoxoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-13-15-16-19-21-24-26(23-20-18-14-11-8-5-2)28(30)32-31-27(29)25-22-17-12-9-6-3/h26H,4-25H2,1-3H3
InChIKeyNLMLCKCXNQBKFH-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.25
Rot. Bonds23

About octanoyl 2-octyldodecaneperoxoate

octanoyl 2-octyldodecaneperoxoate (PubChem CID 140895237) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is octanoyl 2-octyldodecaneperoxoate.

Molecular Properties

Compound Nameoctanoyl 2-octyldodecaneperoxoate
PubChem CID140895237
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Nameoctanoyl 2-octyldodecaneperoxoate
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)OOC(=O)CCCCCCC
InChIInChI=1S/C28H54O4/c1-4-7-10-13-15-16-19-21-24-26(23-20-18-14-11-8-5-2)28(30)32-31-27(29)25-22-17-12-9-6-3/h26H,4-25H2,1-3H3
InChIKeyNLMLCKCXNQBKFH-UHFFFAOYSA-N
XLogP9.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.25
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

pentanoyl 2-decyltetradecaneperoxoate
CID 140895227
octanoyl 2-(2-oxopropyl)octaneperoxoate
CID 57238854
7-methyloctanoylperoxy 7-methyl-2-pentyloctaneperoxoate
CID 90796136
tetradecanoyl 2-hexyldecanoate
CID 175257900
heptanoyl 2-octyldodecanoate
CID 135235632
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
dibutyl 2-octyldecanedioate
CID 126512555
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441

Frequently Asked Questions

What is the IUPAC name of octanoyl 2-octyldodecaneperoxoate?
The IUPAC name of octanoyl 2-octyldodecaneperoxoate (CID 140895237) is octanoyl 2-octyldodecaneperoxoate.
What is the SMILES notation for octanoyl 2-octyldodecaneperoxoate?
The canonical SMILES for octanoyl 2-octyldodecaneperoxoate is CCCCCCCCCCC(CCCCCCCC)C(=O)OOC(=O)CCCCCCC.
What is the InChIKey of octanoyl 2-octyldodecaneperoxoate?
The InChIKey is NLMLCKCXNQBKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-4-7-10-13-15-16-19-21-24-26(23-20-18-14-11-8-5-2)28(30)32-31-27(29)25-22-17-12-9-6-3/h26H,4-25H2,1-3H3.
What are the key properties of octanoyl 2-octyldodecaneperoxoate?
octanoyl 2-octyldodecaneperoxoate has a molecular weight of 454.74 g/mol, XLogP of 9.25, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octanoyl 2-octyldodecaneperoxoate is sourced from PubChem (CID 140895237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).