(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate

C73H142O6 — CID 165295290

IUPAC(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3
InChIKeySMTRLHFHTISJJP-UHFFFAOYSA-N
MW1115.93 g/mol
LogP25.01
Rot. Bonds69

About (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate

(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate (PubChem CID 165295290) has the molecular formula C73H142O6 and a molecular weight of 1115.93 g/mol. Its IUPAC name is (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate.

Molecular Properties

Compound Name(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
PubChem CID165295290
Molecular FormulaC73H142O6
Molecular Weight1115.93 g/mol
Exact Mass1115.08
IUPAC Name(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3
InChIKeySMTRLHFHTISJJP-UHFFFAOYSA-N
XLogP25.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds69
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.93
LogP ≤ 525.01
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
[(2R)-3-heptadecanoyloxy-2-octanoyloxypropyl] docosanoate
CID 131775521
[(2S)-2-dodecanoyloxy-3-hexadecanoyloxypropyl] icosanoate
CID 131811828
[(2S)-3-hexadecanoyloxy-2-tridecanoyloxypropyl] docosanoate
CID 131812021

Frequently Asked Questions

What is the IUPAC name of (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate?
The IUPAC name of (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate (CID 165295290) is (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate.
What is the SMILES notation for (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate?
The canonical SMILES for (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate?
The InChIKey is SMTRLHFHTISJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H142O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-42-29-26-23-20-17-14-11-8-5-2/h70H,4-69H2,1-3H3.
What are the key properties of (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate?
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate has a molecular weight of 1115.93 g/mol, XLogP of 25.01, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate is sourced from PubChem (CID 165295290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).