pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate

C66H82N8O6 — CID 139671808

IUPACpentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate
SMILESCCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(C(CC)C(=O)OOCCCCC)ccc(C(CC)C(=O)OOCCCCC)c41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C66H82N8O6/c1-6-11-14-15-16-17-18-19-20-21-22-23-24-25-33-44-34-32-39-53-54(44)62-72-61(53)70-59-50-36-27-26-35-49(50)57(68-59)67-58-51-37-28-29-38-52(51)60(69-58)71-63-55-47(45(9-4)65(75)79-77-42-30-12-7-2)40-41-48(56(55)64(73-62)74-63)46(10-5)66(76)80-78-43-31-13-8-3/h26-29,32,34-41,45-46H,6-25,30-31,33,42-43H2,1-5H3,(H2,67,68,69,70,71,72,73,74)
InChIKeyFVYUQKLNWGRDGL-UHFFFAOYSA-N
MW1083.43 g/mol
LogP17.21
Rot. Bonds31

About pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate

pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate (PubChem CID 139671808) has the molecular formula C66H82N8O6 and a molecular weight of 1083.43 g/mol. Its IUPAC name is pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate.

Molecular Properties

Compound Namepentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate
PubChem CID139671808
Molecular FormulaC66H82N8O6
Molecular Weight1083.43 g/mol
Exact Mass1082.64
IUPAC Namepentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate
SMILESCCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(C(CC)C(=O)OOCCCCC)ccc(C(CC)C(=O)OOCCCCC)c41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C66H82N8O6/c1-6-11-14-15-16-17-18-19-20-21-22-23-24-25-33-44-34-32-39-53-54(44)62-72-61(53)70-59-50-36-27-26-35-49(50)57(68-59)67-58-51-37-28-29-38-52(51)60(69-58)71-63-55-47(45(9-4)65(75)79-77-42-30-12-7-2)40-41-48(56(55)64(73-62)74-63)46(10-5)66(76)80-78-43-31-13-8-3/h26-29,32,34-41,45-46H,6-25,30-31,33,42-43H2,1-5H3,(H2,67,68,69,70,71,72,73,74)
InChIKeyFVYUQKLNWGRDGL-UHFFFAOYSA-N
XLogP17.21
TPSA179.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.43
LogP ≤ 517.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate?
The IUPAC name of pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate (CID 139671808) is pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate.
What is the SMILES notation for pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate?
The canonical SMILES for pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate is CCCCCCCCCCCCCCCCc1cccc2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(C(CC)C(=O)OOCCCCC)ccc(C(CC)C(=O)OOCCCCC)c41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate?
The InChIKey is FVYUQKLNWGRDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H82N8O6/c1-6-11-14-15-16-17-18-19-20-21-22-23-24-25-33-44-34-32-39-53-54(44)62-72-61(53)70-59-50-36-27-26-35-49(50)57(68-59)67-58-51-37-28-29-38-52(51)60(69-58)71-63-55-47(45(9-4)65(75)79-77-42-30-12-7-2)40-41-48(56(55)64(73-62)74-63)46(10-5)66(76)80-78-43-31-13-8-3/h26-29,32,34-41,45-46H,6-25,30-31,33,42-43H2,1-5H3,(H2,67,68,69,70,71,72,73,74).
What are the key properties of pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate?
pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate has a molecular weight of 1083.43 g/mol, XLogP of 17.21, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[14-hexadecyl-8-(1-oxo-1-pentylperoxybutan-2-yl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-5-yl]butaneperoxoate is sourced from PubChem (CID 139671808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).