2-methylheptan-2-yl tridecaneperoxoate

C21H42O3 — CID 101276266

IUPAC2-methylheptan-2-yl tridecaneperoxoate
SMILESCCCCCCCCCCCCC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C21H42O3/c1-5-7-9-10-11-12-13-14-15-16-18-20(22)23-24-21(3,4)19-17-8-6-2/h5-19H2,1-4H3
InChIKeyYRJSGVJYMVJTMK-UHFFFAOYSA-N
MW342.56 g/mol
LogP7.13
Rot. Bonds17

About 2-methylheptan-2-yl tridecaneperoxoate

2-methylheptan-2-yl tridecaneperoxoate (PubChem CID 101276266) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 2-methylheptan-2-yl tridecaneperoxoate.

Molecular Properties

Compound Name2-methylheptan-2-yl tridecaneperoxoate
PubChem CID101276266
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name2-methylheptan-2-yl tridecaneperoxoate
SMILESCCCCCCCCCCCCC(=O)OOC(C)(C)CCCCC
InChIInChI=1S/C21H42O3/c1-5-7-9-10-11-12-13-14-15-16-18-20(22)23-24-21(3,4)19-17-8-6-2/h5-19H2,1-4H3
InChIKeyYRJSGVJYMVJTMK-UHFFFAOYSA-N
XLogP7.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-methylhexan-2-yl nonaneperoxoate
CID 101276253
2-tert-butylperoxy-2-methylpropane;decanoyl decaneperoxoate
CID 174818904
heptanoyl octaneperoxoate
CID 142686679
heptadecanoyl heptadecaneperoxoate
CID 53438513
octanoyl tridecaneperoxoate
CID 141014591
2-methylheptan-2-yloxy 2-(2-methylheptan-2-ylperoxycarbonyloxy)ethyl carbonate
CID 21289257
(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
2-phenylpropan-2-yl dodecaneperoxoate
CID 139990274
ditert-butyl dodecanediperoxoate
CID 56843822
butanoyl octaneperoxoate
CID 155389347
undecanoyloxy undecaneperoxoate
CID 88844001
9-methylnonadecan-9-yl octadecanoate
CID 87086259

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-2-yl tridecaneperoxoate?
The IUPAC name of 2-methylheptan-2-yl tridecaneperoxoate (CID 101276266) is 2-methylheptan-2-yl tridecaneperoxoate.
What is the SMILES notation for 2-methylheptan-2-yl tridecaneperoxoate?
The canonical SMILES for 2-methylheptan-2-yl tridecaneperoxoate is CCCCCCCCCCCCC(=O)OOC(C)(C)CCCCC.
What is the InChIKey of 2-methylheptan-2-yl tridecaneperoxoate?
The InChIKey is YRJSGVJYMVJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-5-7-9-10-11-12-13-14-15-16-18-20(22)23-24-21(3,4)19-17-8-6-2/h5-19H2,1-4H3.
What are the key properties of 2-methylheptan-2-yl tridecaneperoxoate?
2-methylheptan-2-yl tridecaneperoxoate has a molecular weight of 342.56 g/mol, XLogP of 7.13, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-2-yl tridecaneperoxoate is sourced from PubChem (CID 101276266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).