1,3-di(henicosoxy)propan-2-yl docosanoate

C67H134O4 — CID 22082416

IUPAC1,3-di(henicosoxy)propan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H134O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(68)71-66(64-69-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-70-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h66H,4-65H2,1-3H3
InChIKeyYOOZWEDZPZEWDK-UHFFFAOYSA-N
MW1003.80 g/mol
LogP23.62
Rot. Bonds65

About 1,3-di(henicosoxy)propan-2-yl docosanoate

1,3-di(henicosoxy)propan-2-yl docosanoate (PubChem CID 22082416) has the molecular formula C67H134O4 and a molecular weight of 1003.80 g/mol. Its IUPAC name is 1,3-di(henicosoxy)propan-2-yl docosanoate.

Molecular Properties

Compound Name1,3-di(henicosoxy)propan-2-yl docosanoate
PubChem CID22082416
Molecular FormulaC67H134O4
Molecular Weight1003.80 g/mol
Exact Mass1003.03
IUPAC Name1,3-di(henicosoxy)propan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C67H134O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(68)71-66(64-69-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-70-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h66H,4-65H2,1-3H3
InChIKeyYOOZWEDZPZEWDK-UHFFFAOYSA-N
XLogP23.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.80
LogP ≤ 523.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-di(pentadecoxy)propan-2-yl hexadecanoate
CID 22082424
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
(1-dodecoxy-3-hydroxypropan-2-yl) decanoate
CID 86209450
(1-dodecoxy-3-hydroxypropan-2-yl) tetradecanoate
CID 10367472
(1-dodecoxy-3-hydroxypropan-2-yl) dodecanoate
CID 11102286
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
1,3-di(docosoxy)propan-2-yl octadeca-9,12-dienoate
CID 90789334
triethyl-(2-octadecanoyloxy-3-tetradecoxypropyl)azanium
CID 154637094
[(2R)-1-[(Z)-icos-11-enoyl]oxy-3-octadecoxypropan-2-yl] docosanoate
CID 131761161

Frequently Asked Questions

What is the IUPAC name of 1,3-di(henicosoxy)propan-2-yl docosanoate?
The IUPAC name of 1,3-di(henicosoxy)propan-2-yl docosanoate (CID 22082416) is 1,3-di(henicosoxy)propan-2-yl docosanoate.
What is the SMILES notation for 1,3-di(henicosoxy)propan-2-yl docosanoate?
The canonical SMILES for 1,3-di(henicosoxy)propan-2-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,3-di(henicosoxy)propan-2-yl docosanoate?
The InChIKey is YOOZWEDZPZEWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H134O4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(68)71-66(64-69-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)65-70-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h66H,4-65H2,1-3H3.
What are the key properties of 1,3-di(henicosoxy)propan-2-yl docosanoate?
1,3-di(henicosoxy)propan-2-yl docosanoate has a molecular weight of 1003.80 g/mol, XLogP of 23.62, 65 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(henicosoxy)propan-2-yl docosanoate is sourced from PubChem (CID 22082416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).