1-[2,3-di(octacosoxy)propoxy]octacosane

C87H176O3 — CID 139785017

IUPAC1-[2,3-di(octacosoxy)propoxy]octacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C87H176O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-88-85-87(90-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)86-89-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h87H,4-86H2,1-3H3
InChIKeyRJOQBDXYQCYYTM-UHFFFAOYSA-N
MW1270.36 g/mol
LogP31.89
Rot. Bonds86

About 1-[2,3-di(octacosoxy)propoxy]octacosane

1-[2,3-di(octacosoxy)propoxy]octacosane (PubChem CID 139785017) has the molecular formula C87H176O3 and a molecular weight of 1270.36 g/mol. Its IUPAC name is 1-[2,3-di(octacosoxy)propoxy]octacosane.

Molecular Properties

Compound Name1-[2,3-di(octacosoxy)propoxy]octacosane
PubChem CID139785017
Molecular FormulaC87H176O3
Molecular Weight1270.36 g/mol
Exact Mass1269.36
IUPAC Name1-[2,3-di(octacosoxy)propoxy]octacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C87H176O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-88-85-87(90-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)86-89-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h87H,4-86H2,1-3H3
InChIKeyRJOQBDXYQCYYTM-UHFFFAOYSA-N
XLogP31.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds86
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.36
LogP ≤ 531.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 126614147

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-di(octacosoxy)propoxy]octacosane?
The IUPAC name of 1-[2,3-di(octacosoxy)propoxy]octacosane (CID 139785017) is 1-[2,3-di(octacosoxy)propoxy]octacosane.
What is the SMILES notation for 1-[2,3-di(octacosoxy)propoxy]octacosane?
The canonical SMILES for 1-[2,3-di(octacosoxy)propoxy]octacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2,3-di(octacosoxy)propoxy]octacosane?
The InChIKey is RJOQBDXYQCYYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H176O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-64-67-70-73-76-79-82-88-85-87(90-84-81-78-75-72-69-66-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)86-89-83-80-77-74-71-68-65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h87H,4-86H2,1-3H3.
What are the key properties of 1-[2,3-di(octacosoxy)propoxy]octacosane?
1-[2,3-di(octacosoxy)propoxy]octacosane has a molecular weight of 1270.36 g/mol, XLogP of 31.89, 86 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-di(octacosoxy)propoxy]octacosane is sourced from PubChem (CID 139785017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).