(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate

C70H136O6 — CID 165269696

IUPAC(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyOQCXNBMIUUJMOL-UHFFFAOYSA-N
MW1073.85 g/mol
LogP23.84
Rot. Bonds66

About (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate

(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate (PubChem CID 165269696) has the molecular formula C70H136O6 and a molecular weight of 1073.85 g/mol. Its IUPAC name is (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate.

Molecular Properties

Compound Name(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
PubChem CID165269696
Molecular FormulaC70H136O6
Molecular Weight1073.85 g/mol
Exact Mass1073.03
IUPAC Name(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3
InChIKeyOQCXNBMIUUJMOL-UHFFFAOYSA-N
XLogP23.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.85
LogP ≤ 523.84
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-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate?
The IUPAC name of (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate (CID 165269696) is (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate.
What is the SMILES notation for (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate?
The canonical SMILES for (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate?
The InChIKey is OQCXNBMIUUJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H136O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-37-39-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-41-38-30-27-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-36-32-29-26-23-20-17-14-11-8-5-2/h67H,4-66H2,1-3H3.
What are the key properties of (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate?
(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate has a molecular weight of 1073.85 g/mol, XLogP of 23.84, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate is sourced from PubChem (CID 165269696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).