20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane

C90H182 — CID 91224963

IUPAC20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C90H182/c1-6-11-16-21-26-31-36-41-46-49-53-58-63-68-73-78-83-88-90(86-81-76-71-66-61-56-51-44-39-34-29-24-19-14-9-4,87-82-77-72-67-62-57-52-48-43-38-33-28-23-18-13-8-3)89(84-79-74-69-64-59-54-45-40-35-30-25-20-15-10-5)85-80-75-70-65-60-55-50-47-42-37-32-27-22-17-12-7-2/h89H,6-88H2,1-5H3
InChIKeyXRZNXZQBKMKDOD-UHFFFAOYSA-N
MW1264.45 g/mol
LogP35.07
Rot. Bonds84

About 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane

20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane (PubChem CID 91224963) has the molecular formula C90H182 and a molecular weight of 1264.45 g/mol. Its IUPAC name is 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane.

Molecular Properties

Compound Name20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
PubChem CID91224963
Molecular FormulaC90H182
Molecular Weight1264.45 g/mol
Exact Mass1263.42
IUPAC Name20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C90H182/c1-6-11-16-21-26-31-36-41-46-49-53-58-63-68-73-78-83-88-90(86-81-76-71-66-61-56-51-44-39-34-29-24-19-14-9-4,87-82-77-72-67-62-57-52-48-43-38-33-28-23-18-13-8-3)89(84-79-74-69-64-59-54-45-40-35-30-25-20-15-10-5)85-80-75-70-65-60-55-50-47-42-37-32-27-22-17-12-7-2/h89H,6-88H2,1-5H3
InChIKeyXRZNXZQBKMKDOD-UHFFFAOYSA-N
XLogP35.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds84
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.45
LogP ≤ 535.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane?
The IUPAC name of 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane (CID 91224963) is 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane.
What is the SMILES notation for 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane?
The canonical SMILES for 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane?
The InChIKey is XRZNXZQBKMKDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H182/c1-6-11-16-21-26-31-36-41-46-49-53-58-63-68-73-78-83-88-90(86-81-76-71-66-61-56-51-44-39-34-29-24-19-14-9-4,87-82-77-72-67-62-57-52-48-43-38-33-28-23-18-13-8-3)89(84-79-74-69-64-59-54-45-40-35-30-25-20-15-10-5)85-80-75-70-65-60-55-50-47-42-37-32-27-22-17-12-7-2/h89H,6-88H2,1-5H3.
What are the key properties of 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane?
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane has a molecular weight of 1264.45 g/mol, XLogP of 35.07, 84 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane is sourced from PubChem (CID 91224963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).