(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate

C71H138O6 — CID 165314463

IUPAC(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H138O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-42-30-28-26-23-20-17-14-11-8-5-2/h68H,4-67H2,1-3H3
InChIKeyWFDCPLOKULFHSC-UHFFFAOYSA-N
MW1087.88 g/mol
LogP24.23
Rot. Bonds67

About (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate

(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate (PubChem CID 165314463) has the molecular formula C71H138O6 and a molecular weight of 1087.88 g/mol. Its IUPAC name is (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate.

Molecular Properties

Compound Name(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
PubChem CID165314463
Molecular FormulaC71H138O6
Molecular Weight1087.88 g/mol
Exact Mass1087.05
IUPAC Name(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H138O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-42-30-28-26-23-20-17-14-11-8-5-2/h68H,4-67H2,1-3H3
InChIKeyWFDCPLOKULFHSC-UHFFFAOYSA-N
XLogP24.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds67
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.88
LogP ≤ 524.23
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 (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate?
The IUPAC name of (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate (CID 165314463) is (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate.
What is the SMILES notation for (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate?
The canonical SMILES for (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate?
The InChIKey is WFDCPLOKULFHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H138O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-45-42-30-28-26-23-20-17-14-11-8-5-2/h68H,4-67H2,1-3H3.
What are the key properties of (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate?
(2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate has a molecular weight of 1087.88 g/mol, XLogP of 24.23, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-henicosanoyloxy-3-pentadecanoyloxypropyl) dotriacontanoate is sourced from PubChem (CID 165314463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).