18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane

C102H206 — CID 162711023

IUPAC18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)CCCCC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C102H206/c1-7-13-19-24-28-31-34-36-52-56-61-67-73-80-92-101(90-77-69-27-22-16-10-4)97-85-86-98-102(93-81-72-65-60-55-35-32-29-25-20-14-8-2)94-82-74-68-63-58-54-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-53-57-62-66-71-79-91-100(88-76-23-17-11-5)96-84-83-95-99(87-75-18-12-6)89-78-70-64-59-33-30-26-21-15-9-3/h99-102H,7-98H2,1-6H3
InChIKeyYAYVZNPNJDXEOT-UHFFFAOYSA-N
MW1432.77 g/mol
LogP39.46
Rot. Bonds95

About 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane

18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane (PubChem CID 162711023) has the molecular formula C102H206 and a molecular weight of 1432.77 g/mol. Its IUPAC name is 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane.

Molecular Properties

Compound Name18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
PubChem CID162711023
Molecular FormulaC102H206
Molecular Weight1432.77 g/mol
Exact Mass1431.61
IUPAC Name18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)CCCCC(CCCCC)CCCCCCCCCCCC
InChIInChI=1S/C102H206/c1-7-13-19-24-28-31-34-36-52-56-61-67-73-80-92-101(90-77-69-27-22-16-10-4)97-85-86-98-102(93-81-72-65-60-55-35-32-29-25-20-14-8-2)94-82-74-68-63-58-54-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-53-57-62-66-71-79-91-100(88-76-23-17-11-5)96-84-83-95-99(87-75-18-12-6)89-78-70-64-59-33-30-26-21-15-9-3/h99-102H,7-98H2,1-6H3
InChIKeyYAYVZNPNJDXEOT-UHFFFAOYSA-N
XLogP39.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds95
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001432.77
LogP ≤ 539.46
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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Related Compounds

13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353

Frequently Asked Questions

What is the IUPAC name of 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane?
The IUPAC name of 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane (CID 162711023) is 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane.
What is the SMILES notation for 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane?
The canonical SMILES for 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane is CCCCCCCCCCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCC)CCCCC(CCCCC)CCCCCCCCCCCC.
What is the InChIKey of 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane?
The InChIKey is YAYVZNPNJDXEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H206/c1-7-13-19-24-28-31-34-36-52-56-61-67-73-80-92-101(90-77-69-27-22-16-10-4)97-85-86-98-102(93-81-72-65-60-55-35-32-29-25-20-14-8-2)94-82-74-68-63-58-54-51-49-47-45-43-41-39-37-38-40-42-44-46-48-50-53-57-62-66-71-79-91-100(88-76-23-17-11-5)96-84-83-95-99(87-75-18-12-6)89-78-70-64-59-33-30-26-21-15-9-3/h99-102H,7-98H2,1-6H3.
What are the key properties of 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane?
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane has a molecular weight of 1432.77 g/mol, XLogP of 39.46, 95 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane is sourced from PubChem (CID 162711023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).