6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane

C170H328O12 — CID 158829822

IUPAC6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane
SMILESC=CCC(CCCCCCC)OOCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCC(CCCCCCC)OOCCCCCCCC1CCC2CC(CCCCCC)C(CCCCCC)CC2C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCCCCCCCCCOOCCCCCCCC(CCCCCCCCC)C(CCCCCCCCC)CCCCCCCOOC(CC=C)CCCCCCC
InChIInChI=1S/C58H110O4.C56H108O4.C56H110O4/c1-7-13-17-23-32-42-55(37-11-5)61-59-47-35-27-21-25-31-39-51-45-46-54-49-52(40-29-19-15-9-3)53(41-30-20-16-10-4)50-58(54)57(51)44-34-26-22-28-36-48-60-62-56(38-12-6)43-33-24-18-14-8-2;1-7-13-17-21-27-35-45-55-51(41-31-20-16-10-4)47-48-52(42-32-26-22-29-37-49-57-59-53(39-11-5)43-33-24-18-14-8-2)56(55)46-36-28-23-30-38-50-58-60-54(40-12-6)44-34-25-19-15-9-3;1-6-11-15-19-22-23-26-34-42-51-57-58-52-43-35-27-32-39-48-54(46-37-30-24-20-16-12-7-2)55(47-38-31-25-21-17-13-8-3)49-40-33-28-36-44-53-59-60-56(45-10-5)50-41-29-18-14-9-4/h11-12,51-58H,5-10,13-50H2,1-4H3;11-12,51-56H,5-10,13-50H2,1-4H3;6,10,54-56H,1,5,7-9,11-53H2,2-4H3
InChIKeyIWXCKEGOUCCUEB-UHFFFAOYSA-N
MW2564.48 g/mol
LogP58.24
Rot. Bonds148

About 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane

6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane (PubChem CID 158829822) has the molecular formula C170H328O12 and a molecular weight of 2564.48 g/mol. Its IUPAC name is 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane.

Molecular Properties

Compound Name6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane
PubChem CID158829822
Molecular FormulaC170H328O12
Molecular Weight2564.48 g/mol
Exact Mass2562.51
IUPAC Name6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane
SMILESC=CCC(CCCCCCC)OOCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCC(CCCCCCC)OOCCCCCCCC1CCC2CC(CCCCCC)C(CCCCCC)CC2C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCCCCCCCCCOOCCCCCCCC(CCCCCCCCC)C(CCCCCCCCC)CCCCCCCOOC(CC=C)CCCCCCC
InChIInChI=1S/C58H110O4.C56H108O4.C56H110O4/c1-7-13-17-23-32-42-55(37-11-5)61-59-47-35-27-21-25-31-39-51-45-46-54-49-52(40-29-19-15-9-3)53(41-30-20-16-10-4)50-58(54)57(51)44-34-26-22-28-36-48-60-62-56(38-12-6)43-33-24-18-14-8-2;1-7-13-17-21-27-35-45-55-51(41-31-20-16-10-4)47-48-52(42-32-26-22-29-37-49-57-59-53(39-11-5)43-33-24-18-14-8-2)56(55)46-36-28-23-30-38-50-58-60-54(40-12-6)44-34-25-19-15-9-3;1-6-11-15-19-22-23-26-34-42-51-57-58-52-43-35-27-32-39-48-54(46-37-30-24-20-16-12-7-2)55(47-38-31-25-21-17-13-8-3)49-40-33-28-36-44-53-59-60-56(45-10-5)50-41-29-18-14-9-4/h11-12,51-58H,5-10,13-50H2,1-4H3;11-12,51-56H,5-10,13-50H2,1-4H3;6,10,54-56H,1,5,7-9,11-53H2,2-4H3
InChIKeyIWXCKEGOUCCUEB-UHFFFAOYSA-N
XLogP58.24
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds148
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002564.48
LogP ≤ 558.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane?
The IUPAC name of 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane (CID 158829822) is 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane.
What is the SMILES notation for 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane?
The canonical SMILES for 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane is C=CCC(CCCCCCC)OOCCCCCCCC1CCC(CCCCCC)C(CCCCCCCC)C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCC(CCCCCCC)OOCCCCCCCC1CCC2CC(CCCCCC)C(CCCCCC)CC2C1CCCCCCCOOC(CC=C)CCCCCCC.C=CCCCCCCCCCOOCCCCCCCC(CCCCCCCCC)C(CCCCCCCCC)CCCCCCCOOC(CC=C)CCCCCCC.
What is the InChIKey of 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane?
The InChIKey is IWXCKEGOUCCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H110O4.C56H108O4.C56H110O4/c1-7-13-17-23-32-42-55(37-11-5)61-59-47-35-27-21-25-31-39-51-45-46-54-49-52(40-29-19-15-9-3)53(41-30-20-16-10-4)50-58(54)57(51)44-34-26-22-28-36-48-60-62-56(38-12-6)43-33-24-18-14-8-2;1-7-13-17-21-27-35-45-55-51(41-31-20-16-10-4)47-48-52(42-32-26-22-29-37-49-57-59-53(39-11-5)43-33-24-18-14-8-2)56(55)46-36-28-23-30-38-50-58-60-54(40-12-6)44-34-25-19-15-9-3;1-6-11-15-19-22-23-26-34-42-51-57-58-52-43-35-27-32-39-48-54(46-37-30-24-20-16-12-7-2)55(47-38-31-25-21-17-13-8-3)49-40-33-28-36-44-53-59-60-56(45-10-5)50-41-29-18-14-9-4/h11-12,51-58H,5-10,13-50H2,1-4H3;11-12,51-56H,5-10,13-50H2,1-4H3;6,10,54-56H,1,5,7-9,11-53H2,2-4H3.
What are the key properties of 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane?
6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane has a molecular weight of 2564.48 g/mol, XLogP of 58.24, 148 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihexyl-1,2-bis(7-undec-1-en-4-ylperoxyheptyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-hexyl-2-octyl-3,4-bis(7-undec-1-en-4-ylperoxyheptyl)cyclohexane;10-(7-undec-1-en-4-ylperoxyheptyl)-11-(7-undec-10-enylperoxyheptyl)icosane is sourced from PubChem (CID 158829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).