1,1-di(docosanoyloxy)propyl docosanoate

C69H134O6 — CID 140737252

IUPAC1,1-di(docosanoyloxy)propyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H134O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66(70)73-69(8-4,74-67(71)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)75-68(72)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-65H2,1-4H3
InChIKeyUQAXKUHCZJVGNY-UHFFFAOYSA-N
MW1059.82 g/mol
LogP24.15
Rot. Bonds64

About 1,1-di(docosanoyloxy)propyl docosanoate

1,1-di(docosanoyloxy)propyl docosanoate (PubChem CID 140737252) has the molecular formula C69H134O6 and a molecular weight of 1059.82 g/mol. Its IUPAC name is 1,1-di(docosanoyloxy)propyl docosanoate.

Molecular Properties

Compound Name1,1-di(docosanoyloxy)propyl docosanoate
PubChem CID140737252
Molecular FormulaC69H134O6
Molecular Weight1059.82 g/mol
Exact Mass1059.02
IUPAC Name1,1-di(docosanoyloxy)propyl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H134O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66(70)73-69(8-4,74-67(71)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)75-68(72)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-65H2,1-4H3
InChIKeyUQAXKUHCZJVGNY-UHFFFAOYSA-N
XLogP24.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.82
LogP ≤ 524.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-nonanoyloxy-1-octanoyloxy-12-oxo-12-undecanoylperoxydodecyl) decanoate
CID 141081907
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
3-ethyloctan-3-yl hexadecanoate
CID 141194185
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
3-(aminomethyl)pentan-3-yl decanoate
CID 87591371

Frequently Asked Questions

What is the IUPAC name of 1,1-di(docosanoyloxy)propyl docosanoate?
The IUPAC name of 1,1-di(docosanoyloxy)propyl docosanoate (CID 140737252) is 1,1-di(docosanoyloxy)propyl docosanoate.
What is the SMILES notation for 1,1-di(docosanoyloxy)propyl docosanoate?
The canonical SMILES for 1,1-di(docosanoyloxy)propyl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)(OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1,1-di(docosanoyloxy)propyl docosanoate?
The InChIKey is UQAXKUHCZJVGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H134O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-66(70)73-69(8-4,74-67(71)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)75-68(72)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-65H2,1-4H3.
What are the key properties of 1,1-di(docosanoyloxy)propyl docosanoate?
1,1-di(docosanoyloxy)propyl docosanoate has a molecular weight of 1059.82 g/mol, XLogP of 24.15, 64 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(docosanoyloxy)propyl docosanoate is sourced from PubChem (CID 140737252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).