3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane

C21H40O7 — CID 150365228

IUPAC3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)C(OOC)(OOC)OOC
InChIInChI=1S/C21H40O7/c1-5-6-7-8-9-10-11-18(21(26-22-2,27-23-3)28-24-4)14-12-17-13-15-19-20(16-17)25-19/h17-20H,5-16H2,1-4H3
InChIKeyGWOGFPBIKAIPQF-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.09
Rot. Bonds17

About 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane

3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 150365228) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID150365228
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCC(CCC1CCC2OC2C1)C(OOC)(OOC)OOC
InChIInChI=1S/C21H40O7/c1-5-6-7-8-9-10-11-18(21(26-22-2,27-23-3)28-24-4)14-12-17-13-15-19-20(16-17)25-19/h17-20H,5-16H2,1-4H3
InChIKeyGWOGFPBIKAIPQF-UHFFFAOYSA-N
XLogP5.09
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-(1,1-dimethoxyethyl)undecyl]-7-oxabicyclo[4.1.0]heptane
CID 150483241
3-(3-butoxy-12,12-dibutylhexadecyl)-7-oxabicyclo[4.1.0]heptane
CID 150470373
4-[tris(methylperoxy)methyl]dodecane-1-thiol
CID 151191840
tributyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 156717714
3-(3-methylpentyl)-7-oxabicyclo[4.1.0]heptane
CID 129014317
3-[3-(3-ethoxypentan-3-yl)-3-methoxyundecyl]-7-oxabicyclo[4.1.0]heptane
CID 150939977
dimethoxy-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-2-yl]silane
CID 173466306
2-methoxy-4-(7-oxabicyclo[4.1.0]heptan-3-yl)butan-1-ol
CID 174911718
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)hexan-2-yloxy]hexyl]-7-oxabicyclo[4.1.0]heptane
CID 87897835
3-(2-butylsulfanylethyl)-7-oxabicyclo[4.1.0]heptane
CID 71426549
3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
CID 146705904
diethyl-methoxy-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silane
CID 22292681

Frequently Asked Questions

What is the IUPAC name of 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane (CID 150365228) is 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane is CCCCCCCCC(CCC1CCC2OC2C1)C(OOC)(OOC)OOC.
What is the InChIKey of 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is GWOGFPBIKAIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c1-5-6-7-8-9-10-11-18(21(26-22-2,27-23-3)28-24-4)14-12-17-13-15-19-20(16-17)25-19/h17-20H,5-16H2,1-4H3.
What are the key properties of 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane?
3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 404.54 g/mol, XLogP of 5.09, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[tris(methylperoxy)methyl]undecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150365228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).