octacosane

C28H58 — CID 12408

IUPACoctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyZYURHZPYMFLWSH-UHFFFAOYSA-N
MW394.77 g/mol
LogP11.17
Rot. Bonds25

About octacosane

octacosane (PubChem CID 12408) has the molecular formula C28H58 and a molecular weight of 394.77 g/mol. Its IUPAC name is octacosane.

Molecular Properties

Compound Nameoctacosane
PubChem CID12408
Molecular FormulaC28H58
Molecular Weight394.77 g/mol
Exact Mass394.45
IUPAC Nameoctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyZYURHZPYMFLWSH-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.77
LogP ≤ 511.17
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

Decane
CID 15600
Octane
CID 356
Nonane
CID 8141
Pentadecane
CID 12391
Hexadecane
CID 11006
Undecane
CID 14257
Tridecane
CID 12388
Dodecane
CID 8182
Tetradecane
CID 12389
Nonadecane
CID 12401
Heptadecane
CID 12398
Hentriacontane
CID 12410

Frequently Asked Questions

What is the IUPAC name of octacosane?
The IUPAC name of octacosane (CID 12408) is octacosane.
What is the SMILES notation for octacosane?
The canonical SMILES for octacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octacosane?
The InChIKey is ZYURHZPYMFLWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of octacosane?
octacosane has a molecular weight of 394.77 g/mol, XLogP of 11.17, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for octacosane is sourced from PubChem (CID 12408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).