[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate

C53H102O6 — CID 131816121

IUPAC[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-33-18-15-12-9-6-3)48-57-51(54)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m0/s1
InChIKeyJFVYCCBQWXBWBR-DPDRHGIRSA-N
MW835.39 g/mol
LogP17.21
Rot. Bonds49

About [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate

[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate (PubChem CID 131816121) has the molecular formula C53H102O6 and a molecular weight of 835.39 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
PubChem CID131816121
Molecular FormulaC53H102O6
Molecular Weight835.39 g/mol
Exact Mass834.77
IUPAC Name[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C53H102O6/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-33-18-15-12-9-6-3)48-57-51(54)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m0/s1
InChIKeyJFVYCCBQWXBWBR-DPDRHGIRSA-N
XLogP17.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.39
LogP ≤ 517.21
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)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate (CID 131816121) is [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
The InChIKey is JFVYCCBQWXBWBR-DPDRHGIRSA-N. The full InChI is InChI=1S/C53H102O6/c1-4-7-10-13-16-19-21-23-25-26-28-30-32-35-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-33-18-15-12-9-6-3)48-57-51(54)45-42-39-36-34-31-29-27-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3/t50-/m0/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate?
[(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate has a molecular weight of 835.39 g/mol, XLogP of 17.21, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-octadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 131816121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).