[3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen

C64H116O7 — CID 159426042

About [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen

[3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen (PubChem CID 159426042) has the molecular formula C64H116O7 and a molecular weight of 997.63 g/mol. Its IUPAC name is [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen.

Molecular Properties

• Compound Name: [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
• PubChem CID: 159426042
• Molecular Formula: C64H116O7
• Molecular Weight: 997.63 g/mol
• Exact Mass: 996.87
• IUPAC Name: [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)C1OC[C@@H](C)[C@@H]1COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C64H26O7.45H2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-61(65)68-54-53-59(56-69-62(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)64-60(58(4)55-71-64)57-70-63(67)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h58-60,64H,53-57H2,1-4H3;45*1H/t58-,59?,60+,64?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................................./s1
• InChIKey: LQJCJVYXIJAGOQ-JJUIXZOSSA-N
• XLogP: 12.48
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.63
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The IUPAC name of [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen (CID 159426042) is [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen.

What is the SMILES notation for [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The canonical SMILES for [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen is CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)OCCC(COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC)C1OC[C@@H](C)[C@@H]1COC(=O)C#CC#CC#CC#CC#CC#CC#CC#CC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

The InChIKey is LQJCJVYXIJAGOQ-JJUIXZOSSA-N. The full InChI is InChI=1S/C64H26O7.45H2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-61(65)68-54-53-59(56-69-62(66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)64-60(58(4)55-71-64)57-70-63(67)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h58-60,64H,53-57H2,1-4H3;45*1H/t58-,59?,60+,64?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1............................................./s1.

What are the key properties of [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen?

[3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen has a molecular weight of 997.63 g/mol, XLogP of 12.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(3R,4S)-4-methyl-3-(octadeca-2,4,6,8,10,12,14,16-octaynoyloxymethyl)oxolan-2-yl]-4-octadeca-2,4,6,8,10,12,14,16-octaynoyloxybutyl] octadeca-2,4,6,8,10,12,14,16-octaynoate;molecular hydrogen is sourced from PubChem (CID 159426042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).