1,3-di(hexadecanoyloxy)propan-2-yl docosanoate

C57H110O6 — CID 131755057

IUPAC1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h54H,4-53H2,1-3H3
InChIKeyZAPQRWSMQICTDG-UHFFFAOYSA-N
MW891.50 g/mol
LogP18.77
Rot. Bonds53

About 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate

1,3-di(hexadecanoyloxy)propan-2-yl docosanoate (PubChem CID 131755057) has the molecular formula C57H110O6 and a molecular weight of 891.50 g/mol. Its IUPAC name is 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate.

Molecular Properties

Compound Name1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
PubChem CID131755057
Molecular FormulaC57H110O6
Molecular Weight891.50 g/mol
Exact Mass890.83
IUPAC Name1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h54H,4-53H2,1-3H3
InChIKeyZAPQRWSMQICTDG-UHFFFAOYSA-N
XLogP18.77
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.50
LogP ≤ 518.77
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 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate?
The IUPAC name of 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate (CID 131755057) is 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate.
What is the SMILES notation for 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate?
The canonical SMILES for 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate?
The InChIKey is ZAPQRWSMQICTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h54H,4-53H2,1-3H3.
What are the key properties of 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate?
1,3-di(hexadecanoyloxy)propan-2-yl docosanoate has a molecular weight of 891.50 g/mol, XLogP of 18.77, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(hexadecanoyloxy)propan-2-yl docosanoate is sourced from PubChem (CID 131755057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).