[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate

C55H106O6 — CID 131815608

IUPAC[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
InChIKeyWELKYNUKBDMMIF-OIVUAWODSA-N
MW863.45 g/mol
LogP17.99
Rot. Bonds51

About [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate

[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate (PubChem CID 131815608) has the molecular formula C55H106O6 and a molecular weight of 863.45 g/mol. Its IUPAC name is [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

Compound Name[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
PubChem CID131815608
Molecular FormulaC55H106O6
Molecular Weight863.45 g/mol
Exact Mass862.80
IUPAC Name[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1
InChIKeyWELKYNUKBDMMIF-OIVUAWODSA-N
XLogP17.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.45
LogP ≤ 517.99
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 [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate?
The IUPAC name of [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate (CID 131815608) is [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate.
What is the SMILES notation for [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate?
The canonical SMILES for [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate?
The InChIKey is WELKYNUKBDMMIF-OIVUAWODSA-N. The full InChI is InChI=1S/C55H106O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-25-23-20-17-14-11-8-5-2/h52H,4-51H2,1-3H3/t52-/m1/s1.
What are the key properties of [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate?
[(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate has a molecular weight of 863.45 g/mol, XLogP of 17.99, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-heptadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 131815608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).