dohexacontane

C62H126 — CID 522644

IUPACdohexacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H126/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-62H2,1-2H3
InChIKeyNHAQDJWMCPLLCY-UHFFFAOYSA-N
MW871.69 g/mol
LogP24.43
Rot. Bonds59

About dohexacontane

dohexacontane (PubChem CID 522644) has the molecular formula C62H126 and a molecular weight of 871.69 g/mol. Its IUPAC name is dohexacontane.

Molecular Properties

Compound Namedohexacontane
PubChem CID522644
Molecular FormulaC62H126
Molecular Weight871.69 g/mol
Exact Mass870.99
IUPAC Namedohexacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C62H126/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-62H2,1-2H3
InChIKeyNHAQDJWMCPLLCY-UHFFFAOYSA-N
XLogP24.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds59
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.69
LogP ≤ 524.43
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

hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
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 dohexacontane?
The IUPAC name of dohexacontane (CID 522644) is dohexacontane.
What is the SMILES notation for dohexacontane?
The canonical SMILES for dohexacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dohexacontane?
The InChIKey is NHAQDJWMCPLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H126/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-62H2,1-2H3.
What are the key properties of dohexacontane?
dohexacontane has a molecular weight of 871.69 g/mol, XLogP of 24.43, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dohexacontane is sourced from PubChem (CID 522644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).