9-octyloctadecane

C26H54 — CID 54267850

IUPAC9-octyloctadecane
SMILESCCCCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C26H54/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h26H,4-25H2,1-3H3
InChIKeyRESGZVVOQKWRKN-UHFFFAOYSA-N
MW366.72 g/mol
LogP10.24
Rot. Bonds22

About 9-octyloctadecane

9-octyloctadecane (PubChem CID 54267850) has the molecular formula C26H54 and a molecular weight of 366.72 g/mol. Its IUPAC name is 9-octyloctadecane.

Molecular Properties

Compound Name9-octyloctadecane
PubChem CID54267850
Molecular FormulaC26H54
Molecular Weight366.72 g/mol
Exact Mass366.42
IUPAC Name9-octyloctadecane
SMILESCCCCCCCCCC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C26H54/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h26H,4-25H2,1-3H3
InChIKeyRESGZVVOQKWRKN-UHFFFAOYSA-N
XLogP10.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.72
LogP ≤ 510.24
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

13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104
20,26-di(heptadecyl)pentatetracontane
CID 102213068

Frequently Asked Questions

What is the IUPAC name of 9-octyloctadecane?
The IUPAC name of 9-octyloctadecane (CID 54267850) is 9-octyloctadecane.
What is the SMILES notation for 9-octyloctadecane?
The canonical SMILES for 9-octyloctadecane is CCCCCCCCCC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9-octyloctadecane?
The InChIKey is RESGZVVOQKWRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54/c1-4-7-10-13-16-19-22-25-26(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h26H,4-25H2,1-3H3.
What are the key properties of 9-octyloctadecane?
9-octyloctadecane has a molecular weight of 366.72 g/mol, XLogP of 10.24, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyloctadecane is sourced from PubChem (CID 54267850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).