octadecanoyl 18-octyltriacontanoate

C56H110O3 — CID 87077721

IUPACoctadecanoyl 18-octyltriacontanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C56H110O3/c1-4-7-10-13-16-18-20-21-22-26-29-33-37-42-47-52-55(57)59-56(58)53-48-43-38-34-30-27-24-23-25-28-32-36-41-46-51-54(49-44-39-15-12-9-6-3)50-45-40-35-31-19-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyXQIYCAZZIJQWMN-UHFFFAOYSA-N
MW831.49 g/mol
LogP20.24
Rot. Bonds51

About octadecanoyl 18-octyltriacontanoate

octadecanoyl 18-octyltriacontanoate (PubChem CID 87077721) has the molecular formula C56H110O3 and a molecular weight of 831.49 g/mol. Its IUPAC name is octadecanoyl 18-octyltriacontanoate.

Molecular Properties

Compound Nameoctadecanoyl 18-octyltriacontanoate
PubChem CID87077721
Molecular FormulaC56H110O3
Molecular Weight831.49 g/mol
Exact Mass830.85
IUPAC Nameoctadecanoyl 18-octyltriacontanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C56H110O3/c1-4-7-10-13-16-18-20-21-22-26-29-33-37-42-47-52-55(57)59-56(58)53-48-43-38-34-30-27-24-23-25-28-32-36-41-46-51-54(49-44-39-15-12-9-6-3)50-45-40-35-31-19-17-14-11-8-5-2/h54H,4-53H2,1-3H3
InChIKeyXQIYCAZZIJQWMN-UHFFFAOYSA-N
XLogP20.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.49
LogP ≤ 520.24
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'}

Analyze octadecanoyl 18-octyltriacontanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
decanoyl 7-hydroxyoctacosanoate
CID 91199944
dodecanoyl 16-methylheptadecanoate
CID 141056347
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621

Frequently Asked Questions

What is the IUPAC name of octadecanoyl 18-octyltriacontanoate?
The IUPAC name of octadecanoyl 18-octyltriacontanoate (CID 87077721) is octadecanoyl 18-octyltriacontanoate.
What is the SMILES notation for octadecanoyl 18-octyltriacontanoate?
The canonical SMILES for octadecanoyl 18-octyltriacontanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of octadecanoyl 18-octyltriacontanoate?
The InChIKey is XQIYCAZZIJQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110O3/c1-4-7-10-13-16-18-20-21-22-26-29-33-37-42-47-52-55(57)59-56(58)53-48-43-38-34-30-27-24-23-25-28-32-36-41-46-51-54(49-44-39-15-12-9-6-3)50-45-40-35-31-19-17-14-11-8-5-2/h54H,4-53H2,1-3H3.
What are the key properties of octadecanoyl 18-octyltriacontanoate?
octadecanoyl 18-octyltriacontanoate has a molecular weight of 831.49 g/mol, XLogP of 20.24, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl 18-octyltriacontanoate is sourced from PubChem (CID 87077721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).