2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate

C57H86O6 — CID 24891282

IUPAC2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
SMILESCCCCCCCC#CC#CCCCCCCC(=O)OCC(COC(=O)CCCCCCC#CC#CCCCCCCC)OC(=O)CCCCCCC#CC#CCCCCCCC
InChIInChI=1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-21,34-53H2,1-3H3
InChIKeyYRWFNIHEDZKZJW-UHFFFAOYSA-N
MW867.31 g/mol
LogP14.11
Rot. Bonds38

About 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate

2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate (PubChem CID 24891282) has the molecular formula C57H86O6 and a molecular weight of 867.31 g/mol. Its IUPAC name is 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate.

Molecular Properties

Compound Name2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
PubChem CID24891282
Molecular FormulaC57H86O6
Molecular Weight867.31 g/mol
Exact Mass866.64
IUPAC Name2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate
SMILESCCCCCCCC#CC#CCCCCCCC(=O)OCC(COC(=O)CCCCCCC#CC#CCCCCCCC)OC(=O)CCCCCCC#CC#CCCCCCCC
InChIInChI=1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-21,34-53H2,1-3H3
InChIKeyYRWFNIHEDZKZJW-UHFFFAOYSA-N
XLogP14.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.31
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2,3-di(hexadeca-7,9-diynoyloxy)propyl hexadeca-7,9-diynoate
CID 91523077
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) hexacosanoate
CID 165224253
2,3-di(nonadecanoyloxy)propyl hexacosanoate
CID 165273505
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate?
The IUPAC name of 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate (CID 24891282) is 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate.
What is the SMILES notation for 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate?
The canonical SMILES for 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate is CCCCCCCC#CC#CCCCCCCC(=O)OCC(COC(=O)CCCCCCC#CC#CCCCCCCC)OC(=O)CCCCCCC#CC#CCCCCCCC.
What is the InChIKey of 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate?
The InChIKey is YRWFNIHEDZKZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-21,34-53H2,1-3H3.
What are the key properties of 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate?
2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate has a molecular weight of 867.31 g/mol, XLogP of 14.11, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadeca-8,10-diynoyloxy)propyl octadeca-8,10-diynoate is sourced from PubChem (CID 24891282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).