(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate

C65H126O6 — CID 165222127

IUPAC(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h62H,4-61H2,1-3H3
InChIKeyHJGBRNBEAMIZTH-UHFFFAOYSA-N
MW1003.72 g/mol
LogP21.89
Rot. Bonds61

About (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate

(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate (PubChem CID 165222127) has the molecular formula C65H126O6 and a molecular weight of 1003.72 g/mol. Its IUPAC name is (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate.

Molecular Properties

Compound Name(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
PubChem CID165222127
Molecular FormulaC65H126O6
Molecular Weight1003.72 g/mol
Exact Mass1002.96
IUPAC Name(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H126O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h62H,4-61H2,1-3H3
InChIKeyHJGBRNBEAMIZTH-UHFFFAOYSA-N
XLogP21.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.72
LogP ≤ 521.89
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-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate?
The IUPAC name of (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate (CID 165222127) is (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate.
What is the SMILES notation for (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate?
The canonical SMILES for (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate?
The InChIKey is HJGBRNBEAMIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H126O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h62H,4-61H2,1-3H3.
What are the key properties of (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate?
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate has a molecular weight of 1003.72 g/mol, XLogP of 21.89, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate is sourced from PubChem (CID 165222127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).