2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate

C65H126O9 — CID 174904090

IUPAC2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCOC(=O)C(C)O
InChIInChI=1S/C57H110O6.C8H16O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-4-5-6-11-8(10)7(2)9/h54H,4-53H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyOFRUFBBSNKMFEW-UHFFFAOYSA-N
MW1051.71 g/mol
LogP19.87
Rot. Bonds58

About 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate

2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate (PubChem CID 174904090) has the molecular formula C65H126O9 and a molecular weight of 1051.71 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate
PubChem CID174904090
Molecular FormulaC65H126O9
Molecular Weight1051.71 g/mol
Exact Mass1050.94
IUPAC Name2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCOC(=O)C(C)O
InChIInChI=1S/C57H110O6.C8H16O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-4-5-6-11-8(10)7(2)9/h54H,4-53H2,1-3H3;7,9H,3-6H2,1-2H3
InChIKeyOFRUFBBSNKMFEW-UHFFFAOYSA-N
XLogP19.87
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds58
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.71
LogP ≤ 519.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2,3-di(octadecanoyloxy)propyl octadecanoate;2-hydroxypropanoic acid
CID 174478439
2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl hexadecanoate
CID 168851037
tetradecyl 2-hydroxypropanoate;tetradecyl tetradecanoate
CID 89266925
(2-henicosanoyloxy-3-heptadecanoyloxypropyl) nonacosanoate
CID 165212154
[(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] nonadecanoate
CID 131812265
2,3-di(pentadecanoyloxy)propyl heptatriacontanoate
CID 165304685
[(2R)-3-octanoyloxy-2-tridecanoyloxypropyl] icosanoate
CID 131771005
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 56937701
2,3-di(dodecanoyloxy)propyl icosanoate
CID 138287956
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 91865745
[(2R)-2-pentadecanoyloxy-3-tetradecanoyloxypropyl] docosanoate
CID 56937977
(2-docosanoyloxy-3-icosanoyloxypropyl) pentacosanoate
CID 165269696

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate (CID 174904090) is 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCOC(=O)C(C)O.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate?
The InChIKey is OFRUFBBSNKMFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H110O6.C8H16O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-4-5-6-11-8(10)7(2)9/h54H,4-53H2,1-3H3;7,9H,3-6H2,1-2H3.
What are the key properties of 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate?
2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate has a molecular weight of 1051.71 g/mol, XLogP of 19.87, 58 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl octadecanoate;pentyl 2-hydroxypropanoate is sourced from PubChem (CID 174904090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).