dooctacontane

C82H166 — CID 522649

IUPACdooctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H166/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-82H2,1-2H3
InChIKeyUXMDGVPNICZCNN-UHFFFAOYSA-N
MW1152.23 g/mol
LogP32.23
Rot. Bonds79

About dooctacontane

dooctacontane (PubChem CID 522649) has the molecular formula C82H166 and a molecular weight of 1152.23 g/mol. Its IUPAC name is dooctacontane.

Molecular Properties

Compound Namedooctacontane
PubChem CID522649
Molecular FormulaC82H166
Molecular Weight1152.23 g/mol
Exact Mass1151.30
IUPAC Namedooctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H166/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-82H2,1-2H3
InChIKeyUXMDGVPNICZCNN-UHFFFAOYSA-N
XLogP32.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds79
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001152.23
LogP ≤ 532.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dooctacontane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of dooctacontane?
The IUPAC name of dooctacontane (CID 522649) is dooctacontane.
What is the SMILES notation for dooctacontane?
The canonical SMILES for dooctacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dooctacontane?
The InChIKey is UXMDGVPNICZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H166/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-82H2,1-2H3.
What are the key properties of dooctacontane?
dooctacontane has a molecular weight of 1152.23 g/mol, XLogP of 32.23, 79 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dooctacontane is sourced from PubChem (CID 522649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).