hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate

C108H146O8 — CID 102247047

About hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate

hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate (PubChem CID 102247047) has the molecular formula C108H146O8 and a molecular weight of 1572.35 g/mol. Its IUPAC name is hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate.

Molecular Properties

• Compound Name: hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate
• PubChem CID: 102247047
• Molecular Formula: C108H146O8
• Molecular Weight: 1572.35 g/mol
• Exact Mass: 1571.10
• IUPAC Name: hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate
• SMILES: C#CC#Cc1cc(C#CC#Cc2cc(C#CC#Cc3cc(C#CC#Cc4cccc(C(=O)OCCCCCCCCCCCCCCCC)c4)cc(C(=O)OCCCCCCCCCCCCCCCC)c3)cc(C(=O)OCCCCCCCCCCCCCCCC)c2)cc(C(=O)OCCCCCCCCCCCCCCCC)c1
• InChI: InChI=1S/C108H146O8/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-66-80-113-105(109)101-79-70-78-94(87-101)72-60-61-73-97-85-98(91-103(90-97)107(111)115-82-68-58-54-50-46-42-38-34-30-26-22-18-13-8-3)76-64-65-77-100-86-99(92-104(93-100)108(112)116-83-69-59-55-51-47-43-39-35-31-27-23-19-14-9-4)75-63-62-74-96-84-95(71-15-10-5)88-102(89-96)106(110)114-81-67-57-53-49-45-41-37-33-29-25-21-17-12-7-2/h5,70,78-79,84-93H,6-9,11-14,16-59,66-69,80-83H2,1-4H3
• InChIKey: SCEMTFONHZLINB-UHFFFAOYSA-N
• XLogP: 28.43
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 64
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1572.35
LogP ≤ 5	28.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate?

The IUPAC name of hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate (CID 102247047) is hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate.

What is the SMILES notation for hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate?

The canonical SMILES for hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate is C#CC#Cc1cc(C#CC#Cc2cc(C#CC#Cc3cc(C#CC#Cc4cccc(C(=O)OCCCCCCCCCCCCCCCC)c4)cc(C(=O)OCCCCCCCCCCCCCCCC)c3)cc(C(=O)OCCCCCCCCCCCCCCCC)c2)cc(C(=O)OCCCCCCCCCCCCCCCC)c1.

What is the InChIKey of hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate?

The InChIKey is SCEMTFONHZLINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H146O8/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-66-80-113-105(109)101-79-70-78-94(87-101)72-60-61-73-97-85-98(91-103(90-97)107(111)115-82-68-58-54-50-46-42-38-34-30-26-22-18-13-8-3)76-64-65-77-100-86-99(92-104(93-100)108(112)116-83-69-59-55-51-47-43-39-35-31-27-23-19-14-9-4)75-63-62-74-96-84-95(71-15-10-5)88-102(89-96)106(110)114-81-67-57-53-49-45-41-37-33-29-25-21-17-12-7-2/h5,70,78-79,84-93H,6-9,11-14,16-59,66-69,80-83H2,1-4H3.

What are the key properties of hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate?

hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate has a molecular weight of 1572.35 g/mol, XLogP of 28.43, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl 3-buta-1,3-diynyl-5-[4-[3-hexadecoxycarbonyl-5-[4-[3-hexadecoxycarbonyl-5-[4-(3-hexadecoxycarbonylphenyl)buta-1,3-diynyl]phenyl]buta-1,3-diynyl]phenyl]buta-1,3-diynyl]benzoate is sourced from PubChem (CID 102247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).