20,26-di(heptadecyl)pentatetracontane

C79H160 — CID 102213068

IUPAC20,26-di(heptadecyl)pentatetracontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H160/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-68-74-78(72-66-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)76-70-65-71-77-79(73-67-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)75-69-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h78-79H,5-77H2,1-4H3
InChIKeyKTWVPRSQLRPDBG-UHFFFAOYSA-N
MW1110.15 g/mol
LogP30.78
Rot. Bonds74

About 20,26-di(heptadecyl)pentatetracontane

20,26-di(heptadecyl)pentatetracontane (PubChem CID 102213068) has the molecular formula C79H160 and a molecular weight of 1110.15 g/mol. Its IUPAC name is 20,26-di(heptadecyl)pentatetracontane.

Molecular Properties

Compound Name20,26-di(heptadecyl)pentatetracontane
PubChem CID102213068
Molecular FormulaC79H160
Molecular Weight1110.15 g/mol
Exact Mass1109.25
IUPAC Name20,26-di(heptadecyl)pentatetracontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C79H160/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-68-74-78(72-66-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)76-70-65-71-77-79(73-67-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)75-69-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h78-79H,5-77H2,1-4H3
InChIKeyKTWVPRSQLRPDBG-UHFFFAOYSA-N
XLogP30.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds74
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.15
LogP ≤ 530.78
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
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
7-pentylpentacosane
CID 91214353

Frequently Asked Questions

What is the IUPAC name of 20,26-di(heptadecyl)pentatetracontane?
The IUPAC name of 20,26-di(heptadecyl)pentatetracontane (CID 102213068) is 20,26-di(heptadecyl)pentatetracontane.
What is the SMILES notation for 20,26-di(heptadecyl)pentatetracontane?
The canonical SMILES for 20,26-di(heptadecyl)pentatetracontane is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)CCCCCC(CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 20,26-di(heptadecyl)pentatetracontane?
The InChIKey is KTWVPRSQLRPDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H160/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-68-74-78(72-66-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)76-70-65-71-77-79(73-67-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)75-69-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h78-79H,5-77H2,1-4H3.
What are the key properties of 20,26-di(heptadecyl)pentatetracontane?
20,26-di(heptadecyl)pentatetracontane has a molecular weight of 1110.15 g/mol, XLogP of 30.78, 74 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 20,26-di(heptadecyl)pentatetracontane is sourced from PubChem (CID 102213068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).