bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate

C69H82N2O12 — CID 102413908

IUPACbis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate
SMILESC[C@@H](CCC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)CC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C69H82N2O12/c1-55(52-69(73)83-81-51-21-9-7-19-49-79-67-25-13-11-23-65(67)77-47-17-5-3-15-45-75-63-41-37-61(38-42-63)59-33-29-57(54-71)30-34-59)26-43-68(72)82-80-50-20-8-6-18-48-78-66-24-12-10-22-64(66)76-46-16-4-2-14-44-74-62-39-35-60(36-40-62)58-31-27-56(53-70)28-32-58/h10-13,22-25,27-42,55H,2-9,14-21,26,43-52H2,1H3/t55-/m0/s1
InChIKeyUWYJBKLBUKCCCZ-GNFJTHHVSA-N
MW1131.42 g/mol
LogP16.13
Rot. Bonds43

About bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate

bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate (PubChem CID 102413908) has the molecular formula C69H82N2O12 and a molecular weight of 1131.42 g/mol. Its IUPAC name is bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate.

Molecular Properties

Compound Namebis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate
PubChem CID102413908
Molecular FormulaC69H82N2O12
Molecular Weight1131.42 g/mol
Exact Mass1130.59
IUPAC Namebis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate
SMILESC[C@@H](CCC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)CC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C69H82N2O12/c1-55(52-69(73)83-81-51-21-9-7-19-49-79-67-25-13-11-23-65(67)77-47-17-5-3-15-45-75-63-41-37-61(38-42-63)59-33-29-57(54-71)30-34-59)26-43-68(72)82-80-50-20-8-6-18-48-78-66-24-12-10-22-64(66)76-46-16-4-2-14-44-74-62-39-35-60(36-40-62)58-31-27-56(53-70)28-32-58/h10-13,22-25,27-42,55H,2-9,14-21,26,43-52H2,1H3/t55-/m0/s1
InChIKeyUWYJBKLBUKCCCZ-GNFJTHHVSA-N
XLogP16.13
TPSA174.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds43
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.42
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate with MolForge

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Related Compounds

4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
[6,12,13,19,20-pentakis[6-[4-(4-cyanophenyl)phenoxy]hexanoyloxy]-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl] 6-[4-(4-cyanophenyl)phenoxy]hexanoate
CID 102328499
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-[4-[7-hydroxy-6-(hydroxymethyl)heptoxy]phenyl]benzonitrile
CID 100919075
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
sodium 1,4-bis[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-1,4-dioxobutane-2-sulfonate
CID 101440044
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
methyl 6-[2-benzamido-4-(4-cyanophenyl)phenoxy]hexanoate
CID 54357078
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950

Frequently Asked Questions

What is the IUPAC name of bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate?
The IUPAC name of bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate (CID 102413908) is bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate.
What is the SMILES notation for bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate?
The canonical SMILES for bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate is C[C@@H](CCC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)CC(=O)OOCCCCCCOc1ccccc1OCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate?
The InChIKey is UWYJBKLBUKCCCZ-GNFJTHHVSA-N. The full InChI is InChI=1S/C69H82N2O12/c1-55(52-69(73)83-81-51-21-9-7-19-49-79-67-25-13-11-23-65(67)77-47-17-5-3-15-45-75-63-41-37-61(38-42-63)59-33-29-57(54-71)30-34-59)26-43-68(72)82-80-50-20-8-6-18-48-78-66-24-12-10-22-64(66)76-46-16-4-2-14-44-74-62-39-35-60(36-40-62)58-31-27-56(53-70)28-32-58/h10-13,22-25,27-42,55H,2-9,14-21,26,43-52H2,1H3/t55-/m0/s1.
What are the key properties of bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate?
bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate has a molecular weight of 1131.42 g/mol, XLogP of 16.13, 43 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]phenoxy]hexyl] (3S)-3-methylhexanediperoxoate is sourced from PubChem (CID 102413908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).