henoctacontane

C81H164 — CID 22086342

IUPAChenoctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H164/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-81H2,1-2H3
InChIKeyMGBCJGKDSKFMCX-UHFFFAOYSA-N
MW1138.20 g/mol
LogP31.84
Rot. Bonds78

About henoctacontane

henoctacontane (PubChem CID 22086342) has the molecular formula C81H164 and a molecular weight of 1138.20 g/mol. Its IUPAC name is henoctacontane.

Molecular Properties

Compound Namehenoctacontane
PubChem CID22086342
Molecular FormulaC81H164
Molecular Weight1138.20 g/mol
Exact Mass1137.28
IUPAC Namehenoctacontane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C81H164/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-81H2,1-2H3
InChIKeyMGBCJGKDSKFMCX-UHFFFAOYSA-N
XLogP31.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds78
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001138.20
LogP ≤ 531.84
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

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
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 henoctacontane?
The IUPAC name of henoctacontane (CID 22086342) is henoctacontane.
What is the SMILES notation for henoctacontane?
The canonical SMILES for henoctacontane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of henoctacontane?
The InChIKey is MGBCJGKDSKFMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H164/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-81H2,1-2H3.
What are the key properties of henoctacontane?
henoctacontane has a molecular weight of 1138.20 g/mol, XLogP of 31.84, 78 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for henoctacontane is sourced from PubChem (CID 22086342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).