(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate

C56H108O6 — CID 138295775

IUPAC(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H108O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3
InChIKeyXGDUYMJIHUYDGX-UHFFFAOYSA-N
MW877.47 g/mol
LogP18.38
Rot. Bonds52

About (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate

(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate (PubChem CID 138295775) has the molecular formula C56H108O6 and a molecular weight of 877.47 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
PubChem CID138295775
Molecular FormulaC56H108O6
Molecular Weight877.47 g/mol
Exact Mass876.81
IUPAC Name(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H108O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3
InChIKeyXGDUYMJIHUYDGX-UHFFFAOYSA-N
XLogP18.38
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.47
LogP ≤ 518.38
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 (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate?
The IUPAC name of (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate (CID 138295775) is (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate.
What is the SMILES notation for (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate?
The canonical SMILES for (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate?
The InChIKey is XGDUYMJIHUYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H108O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h53H,4-52H2,1-3H3.
What are the key properties of (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate?
(3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate has a molecular weight of 877.47 g/mol, XLogP of 18.38, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-icosanoyloxypropyl) henicosanoate is sourced from PubChem (CID 138295775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).