2,3-di(henicosanoyloxy)propyl hentriacontanoate

C76H148O6 — CID 165319253

IUPAC2,3-di(henicosanoyloxy)propyl hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H148O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-49-45-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-32-29-26-23-20-17-14-11-8-5-2/h73H,4-72H2,1-3H3
InChIKeyWYHGJYFYKJPXRV-UHFFFAOYSA-N
MW1158.01 g/mol
LogP26.18
Rot. Bonds72

About 2,3-di(henicosanoyloxy)propyl hentriacontanoate

2,3-di(henicosanoyloxy)propyl hentriacontanoate (PubChem CID 165319253) has the molecular formula C76H148O6 and a molecular weight of 1158.01 g/mol. Its IUPAC name is 2,3-di(henicosanoyloxy)propyl hentriacontanoate.

Molecular Properties

Compound Name2,3-di(henicosanoyloxy)propyl hentriacontanoate
PubChem CID165319253
Molecular FormulaC76H148O6
Molecular Weight1158.01 g/mol
Exact Mass1157.13
IUPAC Name2,3-di(henicosanoyloxy)propyl hentriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H148O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-49-45-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-32-29-26-23-20-17-14-11-8-5-2/h73H,4-72H2,1-3H3
InChIKeyWYHGJYFYKJPXRV-UHFFFAOYSA-N
XLogP26.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.01
LogP ≤ 526.18
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'}

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Related Compounds

(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
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828

Frequently Asked Questions

What is the IUPAC name of 2,3-di(henicosanoyloxy)propyl hentriacontanoate?
The IUPAC name of 2,3-di(henicosanoyloxy)propyl hentriacontanoate (CID 165319253) is 2,3-di(henicosanoyloxy)propyl hentriacontanoate.
What is the SMILES notation for 2,3-di(henicosanoyloxy)propyl hentriacontanoate?
The canonical SMILES for 2,3-di(henicosanoyloxy)propyl hentriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(henicosanoyloxy)propyl hentriacontanoate?
The InChIKey is WYHGJYFYKJPXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H148O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-43-46-48-51-54-57-60-63-66-69-75(78)81-72-73(82-76(79)70-67-64-61-58-55-52-49-45-33-30-27-24-21-18-15-12-9-6-3)71-80-74(77)68-65-62-59-56-53-50-47-44-32-29-26-23-20-17-14-11-8-5-2/h73H,4-72H2,1-3H3.
What are the key properties of 2,3-di(henicosanoyloxy)propyl hentriacontanoate?
2,3-di(henicosanoyloxy)propyl hentriacontanoate has a molecular weight of 1158.01 g/mol, XLogP of 26.18, 72 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(henicosanoyloxy)propyl hentriacontanoate is sourced from PubChem (CID 165319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).