24-docosyl-21-methylheptatetracontane

C70H142 — CID 173071241

IUPAC24-docosyl-21-methylheptatetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)CCC(C)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H142/c1-5-8-11-14-17-20-23-26-29-32-35-37-39-42-45-48-51-54-57-60-63-66-70(65-62-59-56-53-50-47-44-41-38-36-33-30-27-24-21-18-15-12-9-6-2)68-67-69(4)64-61-58-55-52-49-46-43-40-34-31-28-25-22-19-16-13-10-7-3/h69-70H,5-68H2,1-4H3
InChIKeyHZMJECPKBXNLHO-UHFFFAOYSA-N
MW983.91 g/mol
LogP27.26
Rot. Bonds65

About 24-docosyl-21-methylheptatetracontane

24-docosyl-21-methylheptatetracontane (PubChem CID 173071241) has the molecular formula C70H142 and a molecular weight of 983.91 g/mol. Its IUPAC name is 24-docosyl-21-methylheptatetracontane.

Molecular Properties

Compound Name24-docosyl-21-methylheptatetracontane
PubChem CID173071241
Molecular FormulaC70H142
Molecular Weight983.91 g/mol
Exact Mass983.11
IUPAC Name24-docosyl-21-methylheptatetracontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)CCC(C)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H142/c1-5-8-11-14-17-20-23-26-29-32-35-37-39-42-45-48-51-54-57-60-63-66-70(65-62-59-56-53-50-47-44-41-38-36-33-30-27-24-21-18-15-12-9-6-2)68-67-69(4)64-61-58-55-52-49-46-43-40-34-31-28-25-22-19-16-13-10-7-3/h69-70H,5-68H2,1-4H3
InChIKeyHZMJECPKBXNLHO-UHFFFAOYSA-N
XLogP27.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds65
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.91
LogP ≤ 527.26
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-methyl-24-tetradecyltritetracontane
CID 173071329
13-ethyl-16-methyltriacontane
CID 123421227
18-ethyl-15-methyltetratriacontane
CID 123619510
11,14-dimethylhexacosane
CID 86148083
15-butyl-3,6-dimethylhexacosane
CID 153276660
5-ethyl-8-methyltetradecane
CID 158454229
5,8,18,24-tetramethylhentriacontane
CID 6430103
6-methyloctacosane
CID 22223942
9-methyldocosane
CID 22223822
10,20-dimethyltriacontane
CID 91752048
13-methyldotriacontane
CID 6430396
15-methylhexatriacontane
CID 86002594

Frequently Asked Questions

What is the IUPAC name of 24-docosyl-21-methylheptatetracontane?
The IUPAC name of 24-docosyl-21-methylheptatetracontane (CID 173071241) is 24-docosyl-21-methylheptatetracontane.
What is the SMILES notation for 24-docosyl-21-methylheptatetracontane?
The canonical SMILES for 24-docosyl-21-methylheptatetracontane is CCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCCCCCC)CCC(C)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 24-docosyl-21-methylheptatetracontane?
The InChIKey is HZMJECPKBXNLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H142/c1-5-8-11-14-17-20-23-26-29-32-35-37-39-42-45-48-51-54-57-60-63-66-70(65-62-59-56-53-50-47-44-41-38-36-33-30-27-24-21-18-15-12-9-6-2)68-67-69(4)64-61-58-55-52-49-46-43-40-34-31-28-25-22-19-16-13-10-7-3/h69-70H,5-68H2,1-4H3.
What are the key properties of 24-docosyl-21-methylheptatetracontane?
24-docosyl-21-methylheptatetracontane has a molecular weight of 983.91 g/mol, XLogP of 27.26, 65 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 24-docosyl-21-methylheptatetracontane is sourced from PubChem (CID 173071241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).