13-methyl-24-tetradecyltritetracontane

C58H118 — CID 173071329

IUPAC13-methyl-24-tetradecyltritetracontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCC(C)CCCCCCCCCCCC
InChIInChI=1S/C58H118/c1-5-8-11-14-17-20-23-25-26-27-28-29-31-34-40-45-50-55-58(54-49-44-39-33-30-24-21-18-15-12-9-6-2)56-51-46-41-36-35-38-43-48-53-57(4)52-47-42-37-32-22-19-16-13-10-7-3/h57-58H,5-56H2,1-4H3
InChIKeyPGUQMIMQWYIRKQ-UHFFFAOYSA-N
MW815.58 g/mol
LogP22.58
Rot. Bonds53

About 13-methyl-24-tetradecyltritetracontane

13-methyl-24-tetradecyltritetracontane (PubChem CID 173071329) has the molecular formula C58H118 and a molecular weight of 815.58 g/mol. Its IUPAC name is 13-methyl-24-tetradecyltritetracontane.

Molecular Properties

Compound Name13-methyl-24-tetradecyltritetracontane
PubChem CID173071329
Molecular FormulaC58H118
Molecular Weight815.58 g/mol
Exact Mass814.92
IUPAC Name13-methyl-24-tetradecyltritetracontane
SMILESCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCC(C)CCCCCCCCCCCC
InChIInChI=1S/C58H118/c1-5-8-11-14-17-20-23-25-26-27-28-29-31-34-40-45-50-55-58(54-49-44-39-33-30-24-21-18-15-12-9-6-2)56-51-46-41-36-35-38-43-48-53-57(4)52-47-42-37-32-22-19-16-13-10-7-3/h57-58H,5-56H2,1-4H3
InChIKeyPGUQMIMQWYIRKQ-UHFFFAOYSA-N
XLogP22.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds53
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.58
LogP ≤ 522.58
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

24-docosyl-21-methylheptatetracontane
CID 173071241
(7R)-7-methyltricosane
CID 162971691
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379

Frequently Asked Questions

What is the IUPAC name of 13-methyl-24-tetradecyltritetracontane?
The IUPAC name of 13-methyl-24-tetradecyltritetracontane (CID 173071329) is 13-methyl-24-tetradecyltritetracontane.
What is the SMILES notation for 13-methyl-24-tetradecyltritetracontane?
The canonical SMILES for 13-methyl-24-tetradecyltritetracontane is CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CCCCCCCCCCC(C)CCCCCCCCCCCC.
What is the InChIKey of 13-methyl-24-tetradecyltritetracontane?
The InChIKey is PGUQMIMQWYIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H118/c1-5-8-11-14-17-20-23-25-26-27-28-29-31-34-40-45-50-55-58(54-49-44-39-33-30-24-21-18-15-12-9-6-2)56-51-46-41-36-35-38-43-48-53-57(4)52-47-42-37-32-22-19-16-13-10-7-3/h57-58H,5-56H2,1-4H3.
What are the key properties of 13-methyl-24-tetradecyltritetracontane?
13-methyl-24-tetradecyltritetracontane has a molecular weight of 815.58 g/mol, XLogP of 22.58, 53 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-24-tetradecyltritetracontane is sourced from PubChem (CID 173071329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).