[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate

C61H118O6 — CID 131811423

IUPAC[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m0/s1
InChIKeyMLVBADWNJKYZRI-XKJQNMSGSA-N
MW947.61 g/mol
LogP20.33
Rot. Bonds57

About [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate

[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate (PubChem CID 131811423) has the molecular formula C61H118O6 and a molecular weight of 947.61 g/mol. Its IUPAC name is [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
PubChem CID131811423
Molecular FormulaC61H118O6
Molecular Weight947.61 g/mol
Exact Mass946.89
IUPAC Name[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m0/s1
InChIKeyMLVBADWNJKYZRI-XKJQNMSGSA-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 [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate (CID 131811423) is [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate?
The InChIKey is MLVBADWNJKYZRI-XKJQNMSGSA-N. The full InChI is InChI=1S/C61H118O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h58H,4-57H2,1-3H3/t58-/m0/s1.
What are the key properties of [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate?
[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] 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 [(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131811423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).