hexatriacontanoyl heptatriacontanoate

C73H144O3 — CID 135353262

IUPAChexatriacontanoyl heptatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H144O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73(75)76-72(74)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-71H2,1-2H3
InChIKeyXZYYLBCCHKUACT-UHFFFAOYSA-N
MW1069.95 g/mol
LogP27.01
Rot. Bonds69

About hexatriacontanoyl heptatriacontanoate

hexatriacontanoyl heptatriacontanoate (PubChem CID 135353262) has the molecular formula C73H144O3 and a molecular weight of 1069.95 g/mol. Its IUPAC name is hexatriacontanoyl heptatriacontanoate.

Molecular Properties

Compound Namehexatriacontanoyl heptatriacontanoate
PubChem CID135353262
Molecular FormulaC73H144O3
Molecular Weight1069.95 g/mol
Exact Mass1069.11
IUPAC Namehexatriacontanoyl heptatriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C73H144O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73(75)76-72(74)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-71H2,1-2H3
InChIKeyXZYYLBCCHKUACT-UHFFFAOYSA-N
XLogP27.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds69
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.95
LogP ≤ 527.01
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

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CID 141042185
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 hexatriacontanoyl heptatriacontanoate?
The IUPAC name of hexatriacontanoyl heptatriacontanoate (CID 135353262) is hexatriacontanoyl heptatriacontanoate.
What is the SMILES notation for hexatriacontanoyl heptatriacontanoate?
The canonical SMILES for hexatriacontanoyl heptatriacontanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexatriacontanoyl heptatriacontanoate?
The InChIKey is XZYYLBCCHKUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H144O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73(75)76-72(74)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-71H2,1-2H3.
What are the key properties of hexatriacontanoyl heptatriacontanoate?
hexatriacontanoyl heptatriacontanoate has a molecular weight of 1069.95 g/mol, XLogP of 27.01, 69 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontanoyl heptatriacontanoate is sourced from PubChem (CID 135353262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).