2,44-dimethyltripentacontane

C55H112 — CID 123367078

IUPAC2,44-dimethyltripentacontane
SMILESCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C55H112/c1-5-6-7-8-42-46-49-52-55(4)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-48-51-54(2)3/h54-55H,5-53H2,1-4H3
InChIKeyYNMIQYQKZGIHKP-UHFFFAOYSA-N
MW773.50 g/mol
LogP21.41
Rot. Bonds50

About 2,44-dimethyltripentacontane

2,44-dimethyltripentacontane (PubChem CID 123367078) has the molecular formula C55H112 and a molecular weight of 773.50 g/mol. Its IUPAC name is 2,44-dimethyltripentacontane.

Molecular Properties

Compound Name2,44-dimethyltripentacontane
PubChem CID123367078
Molecular FormulaC55H112
Molecular Weight773.50 g/mol
Exact Mass772.88
IUPAC Name2,44-dimethyltripentacontane
SMILESCCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C55H112/c1-5-6-7-8-42-46-49-52-55(4)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-48-51-54(2)3/h54-55H,5-53H2,1-4H3
InChIKeyYNMIQYQKZGIHKP-UHFFFAOYSA-N
XLogP21.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds50
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.50
LogP ≤ 521.41
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

2,10,16-trimethyloctacosane
CID 91748811
2,8-dimethylhexacosane
CID 91748840
2,6-dimethyltridecane
CID 524061
2,6-dimethylicosane
CID 54262109
2,6-dimethyltriacontane
CID 526581
2,6,10-trimethyldocosane
CID 175986851
2,15,18-trimethylhentriacontane
CID 90944921
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2-methyloctane;4-methyloctane;nonane
CID 160563952
6-methyloctacosane
CID 22223942
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of 2,44-dimethyltripentacontane?
The IUPAC name of 2,44-dimethyltripentacontane (CID 123367078) is 2,44-dimethyltripentacontane.
What is the SMILES notation for 2,44-dimethyltripentacontane?
The canonical SMILES for 2,44-dimethyltripentacontane is CCCCCCCCCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2,44-dimethyltripentacontane?
The InChIKey is YNMIQYQKZGIHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112/c1-5-6-7-8-42-46-49-52-55(4)53-50-47-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-45-48-51-54(2)3/h54-55H,5-53H2,1-4H3.
What are the key properties of 2,44-dimethyltripentacontane?
2,44-dimethyltripentacontane has a molecular weight of 773.50 g/mol, XLogP of 21.41, 50 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,44-dimethyltripentacontane is sourced from PubChem (CID 123367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).