2,3-di(octadecanoyloxy)propyl pentatriacontanoate

C74H144O6 — CID 165289673

IUPAC2,3-di(octadecanoyloxy)propyl pentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-46-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-26-23-20-17-14-11-8-5-2/h71H,4-70H2,1-3H3
InChIKeyRQRGEAULVKVNSO-UHFFFAOYSA-N
MW1129.96 g/mol
LogP25.40
Rot. Bonds70

About 2,3-di(octadecanoyloxy)propyl pentatriacontanoate

2,3-di(octadecanoyloxy)propyl pentatriacontanoate (PubChem CID 165289673) has the molecular formula C74H144O6 and a molecular weight of 1129.96 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl pentatriacontanoate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl pentatriacontanoate
PubChem CID165289673
Molecular FormulaC74H144O6
Molecular Weight1129.96 g/mol
Exact Mass1129.10
IUPAC Name2,3-di(octadecanoyloxy)propyl pentatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H144O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-46-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-26-23-20-17-14-11-8-5-2/h71H,4-70H2,1-3H3
InChIKeyRQRGEAULVKVNSO-UHFFFAOYSA-N
XLogP25.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.96
LogP ≤ 525.40
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-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
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl pentatriacontanoate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl pentatriacontanoate (CID 165289673) is 2,3-di(octadecanoyloxy)propyl pentatriacontanoate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl pentatriacontanoate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl pentatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl pentatriacontanoate?
The InChIKey is RQRGEAULVKVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H144O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-46-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-26-23-20-17-14-11-8-5-2/h71H,4-70H2,1-3H3.
What are the key properties of 2,3-di(octadecanoyloxy)propyl pentatriacontanoate?
2,3-di(octadecanoyloxy)propyl pentatriacontanoate has a molecular weight of 1129.96 g/mol, XLogP of 25.40, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl pentatriacontanoate is sourced from PubChem (CID 165289673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).