(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate

C75H146O6 — CID 165243918

IUPAC(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3
InChIKeyKRDWSYMTPGZQRU-UHFFFAOYSA-N
MW1143.99 g/mol
LogP25.79
Rot. Bonds71

About (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate

(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate (PubChem CID 165243918) has the molecular formula C75H146O6 and a molecular weight of 1143.99 g/mol. Its IUPAC name is (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate.

Molecular Properties

Compound Name(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
PubChem CID165243918
Molecular FormulaC75H146O6
Molecular Weight1143.99 g/mol
Exact Mass1143.11
IUPAC Name(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3
InChIKeyKRDWSYMTPGZQRU-UHFFFAOYSA-N
XLogP25.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds71
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.99
LogP ≤ 525.79
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-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate?
The IUPAC name of (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate (CID 165243918) is (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate.
What is the SMILES notation for (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate?
The canonical SMILES for (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate?
The InChIKey is KRDWSYMTPGZQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h72H,4-71H2,1-3H3.
What are the key properties of (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate?
(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate has a molecular weight of 1143.99 g/mol, XLogP of 25.79, 71 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate is sourced from PubChem (CID 165243918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).