[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate

C54H104O6 — CID 131812021

IUPAC[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-34-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-35-32-30-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1
InChIKeyRFCGPXXQNAUVGX-XHIZWQFQSA-N
MW849.42 g/mol
LogP17.60
Rot. Bonds50

About [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate

[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate (PubChem CID 131812021) has the molecular formula C54H104O6 and a molecular weight of 849.42 g/mol. Its IUPAC name is [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
PubChem CID131812021
Molecular FormulaC54H104O6
Molecular Weight849.42 g/mol
Exact Mass848.78
IUPAC Name[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-34-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-35-32-30-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1
InChIKeyRFCGPXXQNAUVGX-XHIZWQFQSA-N
XLogP17.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.42
LogP ≤ 517.60
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)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The IUPAC name of [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate (CID 131812021) is [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
The InChIKey is RFCGPXXQNAUVGX-XHIZWQFQSA-N. The full InChI is InChI=1S/C54H104O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-34-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-35-32-30-23-20-17-14-11-8-5-2/h51H,4-50H2,1-3H3/t51-/m0/s1.
What are the key properties of [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate?
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate has a molecular weight of 849.42 g/mol, XLogP of 17.60, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate is sourced from PubChem (CID 131812021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).