3-[tris(propylperoxy)methyl]undecane

C21H44O6 — CID 151124007

IUPAC3-[tris(propylperoxy)methyl]undecane
SMILESCCCCCCCCC(CC)C(OOCCC)(OOCCC)OOCCC
InChIInChI=1S/C21H44O6/c1-6-11-12-13-14-15-16-20(10-5)21(25-22-17-7-2,26-23-18-8-3)27-24-19-9-4/h20H,6-19H2,1-5H3
InChIKeyMSUKUSGZKIAOSW-UHFFFAOYSA-N
MW392.58 g/mol
LogP6.49
Rot. Bonds21

About 3-[tris(propylperoxy)methyl]undecane

3-[tris(propylperoxy)methyl]undecane (PubChem CID 151124007) has the molecular formula C21H44O6 and a molecular weight of 392.58 g/mol. Its IUPAC name is 3-[tris(propylperoxy)methyl]undecane.

Molecular Properties

Compound Name3-[tris(propylperoxy)methyl]undecane
PubChem CID151124007
Molecular FormulaC21H44O6
Molecular Weight392.58 g/mol
Exact Mass392.31
IUPAC Name3-[tris(propylperoxy)methyl]undecane
SMILESCCCCCCCCC(CC)C(OOCCC)(OOCCC)OOCCC
InChIInChI=1S/C21H44O6/c1-6-11-12-13-14-15-16-20(10-5)21(25-22-17-7-2,26-23-18-8-3)27-24-19-9-4/h20H,6-19H2,1-5H3
InChIKeyMSUKUSGZKIAOSW-UHFFFAOYSA-N
XLogP6.49
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(trimethoxymethyl)undecane
CID 150552650
(2-ethyl-1-fluoroperoxy-1-pentylperoxyhexyl) hydrogen carbonate
CID 87772834
6-(trimethoxymethyl)tridecane
CID 151806345
5-(tripropoxymethyl)tridecanenitrile
CID 152551065
1-iodo-4-(tripropoxymethyl)dodecane
CID 151194630
3-ethyl-2-methylundecan-2-ol
CID 91236413
3-ethyl-2-methylnonan-2-amine
CID 175488413
3,4-diethylundecan-3-amine;hydrobromide
CID 173157515
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
1-iodo-5-(tripropoxymethyl)tridecane
CID 150356922
1-propoxy-4-(triethoxymethyl)dodecane
CID 151853083
1-ethylperoxy-4-(triethoxymethyl)dodecane
CID 151956548

Frequently Asked Questions

What is the IUPAC name of 3-[tris(propylperoxy)methyl]undecane?
The IUPAC name of 3-[tris(propylperoxy)methyl]undecane (CID 151124007) is 3-[tris(propylperoxy)methyl]undecane.
What is the SMILES notation for 3-[tris(propylperoxy)methyl]undecane?
The canonical SMILES for 3-[tris(propylperoxy)methyl]undecane is CCCCCCCCC(CC)C(OOCCC)(OOCCC)OOCCC.
What is the InChIKey of 3-[tris(propylperoxy)methyl]undecane?
The InChIKey is MSUKUSGZKIAOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O6/c1-6-11-12-13-14-15-16-20(10-5)21(25-22-17-7-2,26-23-18-8-3)27-24-19-9-4/h20H,6-19H2,1-5H3.
What are the key properties of 3-[tris(propylperoxy)methyl]undecane?
3-[tris(propylperoxy)methyl]undecane has a molecular weight of 392.58 g/mol, XLogP of 6.49, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tris(propylperoxy)methyl]undecane is sourced from PubChem (CID 151124007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).