octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate

C28H54O6 — CID 23372244

IUPACoctadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOOC(C)(C)CCCCC
InChIInChI=1S/C28H54O6/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31-26(29)27(30)32-34-33-28(3,4)24-22-8-6-2/h5-25H2,1-4H3
InChIKeyHPGWYFJXVKNCFJ-UHFFFAOYSA-N
MW486.73 g/mol
LogP8.56
Rot. Bonds24

About octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate

octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate (PubChem CID 23372244) has the molecular formula C28H54O6 and a molecular weight of 486.73 g/mol. Its IUPAC name is octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate.

Molecular Properties

Compound Nameoctadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
PubChem CID23372244
Molecular FormulaC28H54O6
Molecular Weight486.73 g/mol
Exact Mass486.39
IUPAC Nameoctadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOOC(C)(C)CCCCC
InChIInChI=1S/C28H54O6/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31-26(29)27(30)32-34-33-28(3,4)24-22-8-6-2/h5-25H2,1-4H3
InChIKeyHPGWYFJXVKNCFJ-UHFFFAOYSA-N
XLogP8.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ditridecyl oxalate
CID 18377796
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
tert-butylperoxy octyl carbonate
CID 162720099
2-methyldodecan-2-yloxy benzenecarboperoxoate
CID 174353000
tetradecyl 2-methyl-2-propylundecanoate
CID 175595471
tetradecyl 2-methyl-2-propyldecanoate
CID 175595393
2-methylheptan-2-yl tridecaneperoxoate
CID 101276266
2-methoxyperoxy-2-methylnonane
CID 90108222
2-methoxyperoxy-2-methyldecane
CID 90108223
butan-2-yl 2-methylheptan-2-ylperoxy carbonate
CID 139911710
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate?
The IUPAC name of octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate (CID 23372244) is octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate.
What is the SMILES notation for octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate?
The canonical SMILES for octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate is CCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOOC(C)(C)CCCCC.
What is the InChIKey of octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate?
The InChIKey is HPGWYFJXVKNCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O6/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-31-26(29)27(30)32-34-33-28(3,4)24-22-8-6-2/h5-25H2,1-4H3.
What are the key properties of octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate?
octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate has a molecular weight of 486.73 g/mol, XLogP of 8.56, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2-methylheptan-2-yloxyperoxy)-2-oxoacetate is sourced from PubChem (CID 23372244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).