[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate

C108H188O6 — CID 57276463

About [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate

[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate (PubChem CID 57276463) has the molecular formula C108H188O6 and a molecular weight of 1582.69 g/mol. Its IUPAC name is [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate.

Molecular Properties

• Compound Name: [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate
• PubChem CID: 57276463
• Molecular Formula: C108H188O6
• Molecular Weight: 1582.69 g/mol
• Exact Mass: 1581.44
• IUPAC Name: [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC(=O)OC(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C)C(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C)C(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C
• InChI: InChI=1S/C108H188O6/c1-20-21-22-23-24-25-26-27-34-40-45-50-55-78-107(110)113-104(101(86-98(17)72-60-66-92(8)9)83-80-95(14)69-57-63-89(2)3)76-53-48-43-38-33-29-31-36-41-46-51-56-79-108(111)114-105(102(87-99(18)73-61-67-93(10)11)84-81-96(15)70-58-64-90(4)5)75-52-47-42-37-32-28-30-35-39-44-49-54-77-106(109)112-103(88-100(19)74-62-68-94(12)13)85-82-97(16)71-59-65-91(6)7/h63-68,80-82,86-88,101-105H,20-62,69-79,83-85H2,1-19H3
• InChIKey: AXJNSOQXMXMRRJ-UHFFFAOYSA-N
• XLogP: 35.68
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 76
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1582.69
LogP ≤ 5	35.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate?

The IUPAC name of [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate (CID 57276463) is [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate.

What is the SMILES notation for [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate?

The canonical SMILES for [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC(=O)OC(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C)C(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C)C(C=C(C)CCC=C(C)C)CC=C(C)CCC=C(C)C.

What is the InChIKey of [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate?

The InChIKey is AXJNSOQXMXMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H188O6/c1-20-21-22-23-24-25-26-27-34-40-45-50-55-78-107(110)113-104(101(86-98(17)72-60-66-92(8)9)83-80-95(14)69-57-63-89(2)3)76-53-48-43-38-33-29-31-36-41-46-51-56-79-108(111)114-105(102(87-99(18)73-61-67-93(10)11)84-81-96(15)70-58-64-90(4)5)75-52-47-42-37-32-28-30-35-39-44-49-54-77-106(109)112-103(88-100(19)74-62-68-94(12)13)85-82-97(16)71-59-65-91(6)7/h63-68,80-82,86-88,101-105H,20-62,69-79,83-85H2,1-19H3.

What are the key properties of [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate?

[9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate has a molecular weight of 1582.69 g/mol, XLogP of 35.68, 76 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(2,6-dimethylhepta-1,5-dienyl)-2,6-dimethyl-25-oxo-25-(2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yloxy)pentacosa-2,6-dien-10-yl] 17-(2,6-dimethylhepta-1,5-dienyl)-16-hexadecanoyloxy-20,24-dimethylpentacosa-19,23-dienoate is sourced from PubChem (CID 57276463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).