octadecanoyl octatriacontanoate

C56H110O3 — CID 141042185

IUPACoctadecanoyl octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56(58)59-55(57)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyNUSRKORYKOAORY-UHFFFAOYSA-N
MW831.49 g/mol
LogP20.38
Rot. Bonds52

About octadecanoyl octatriacontanoate

octadecanoyl octatriacontanoate (PubChem CID 141042185) has the molecular formula C56H110O3 and a molecular weight of 831.49 g/mol. Its IUPAC name is octadecanoyl octatriacontanoate.

Molecular Properties

Compound Nameoctadecanoyl octatriacontanoate
PubChem CID141042185
Molecular FormulaC56H110O3
Molecular Weight831.49 g/mol
Exact Mass830.85
IUPAC Nameoctadecanoyl octatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56(58)59-55(57)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3
InChIKeyNUSRKORYKOAORY-UHFFFAOYSA-N
XLogP20.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 520.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of octadecanoyl octatriacontanoate?
The IUPAC name of octadecanoyl octatriacontanoate (CID 141042185) is octadecanoyl octatriacontanoate.
What is the SMILES notation for octadecanoyl octatriacontanoate?
The canonical SMILES for octadecanoyl octatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecanoyl octatriacontanoate?
The InChIKey is NUSRKORYKOAORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110O3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56(58)59-55(57)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h3-54H2,1-2H3.
What are the key properties of octadecanoyl octatriacontanoate?
octadecanoyl octatriacontanoate has a molecular weight of 831.49 g/mol, XLogP of 20.38, 52 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl octatriacontanoate is sourced from PubChem (CID 141042185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).