(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate

C61H118O6 — CID 132975205

IUPAC(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3
InChIKeyBJLFDEXRRNQSQQ-UHFFFAOYSA-N
MW947.61 g/mol
LogP20.33
Rot. Bonds57

About (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate

(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate (PubChem CID 132975205) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate.

Molecular Properties

Compound Name(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
PubChem CID132975205
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3
InChIKeyBJLFDEXRRNQSQQ-UHFFFAOYSA-N
XLogP20.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds57
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 520.33
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) docosanoate?
The IUPAC name of (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate (CID 132975205) is (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate.
What is the SMILES notation for (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate?
The canonical SMILES for (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate?
The InChIKey is BJLFDEXRRNQSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3.
What are the key properties of (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate?
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate has a molecular weight of 947.61 g/mol, XLogP of 20.33, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate is sourced from PubChem (CID 132975205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).