(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate

C64H124O6 — CID 165234807

IUPAC(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H124O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h61H,4-60H2,1-3H3
InChIKeyJHJNIQJVBYOWEP-UHFFFAOYSA-N
MW989.69 g/mol
LogP21.50
Rot. Bonds60

About (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate

(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate (PubChem CID 165234807) has the molecular formula C64H124O6 and a molecular weight of 989.69 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
PubChem CID165234807
Molecular FormulaC64H124O6
Molecular Weight989.69 g/mol
Exact Mass988.94
IUPAC Name(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H124O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h61H,4-60H2,1-3H3
InChIKeyJHJNIQJVBYOWEP-UHFFFAOYSA-N
XLogP21.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.69
LogP ≤ 521.50
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 (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate?
The IUPAC name of (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate (CID 165234807) is (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate?
The canonical SMILES for (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate?
The InChIKey is JHJNIQJVBYOWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H124O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-34-28-26-23-20-17-14-11-8-5-2/h61H,4-60H2,1-3H3.
What are the key properties of (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate?
(3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate has a molecular weight of 989.69 g/mol, XLogP of 21.50, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-icosanoyloxypropyl) pentacosanoate is sourced from PubChem (CID 165234807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).