(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate

C60H116O6 — CID 165218826

IUPAC(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKeyGVWLUHTURXFOQI-UHFFFAOYSA-N
MW933.58 g/mol
LogP19.94
Rot. Bonds56

About (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate

(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate (PubChem CID 165218826) has the molecular formula C60H116O6 and a molecular weight of 933.58 g/mol. Its IUPAC name is (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate.

Molecular Properties

Compound Name(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
PubChem CID165218826
Molecular FormulaC60H116O6
Molecular Weight933.58 g/mol
Exact Mass932.88
IUPAC Name(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3
InChIKeyGVWLUHTURXFOQI-UHFFFAOYSA-N
XLogP19.94
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds56
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.58
LogP ≤ 519.94
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-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate?
The IUPAC name of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate (CID 165218826) is (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate.
What is the SMILES notation for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate?
The canonical SMILES for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate?
The InChIKey is GVWLUHTURXFOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3.
What are the key properties of (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate?
(2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate has a molecular weight of 933.58 g/mol, XLogP of 19.94, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptadecanoyloxy-3-hexadecanoyloxypropyl) tetracosanoate is sourced from PubChem (CID 165218826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).