9-hexyl-12-octyldocosane

C36H74 — CID 154203078

IUPAC9-hexyl-12-octyldocosane
SMILESCCCCCCCCCCC(CCCCCCCC)CCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H74/c1-5-9-13-17-20-21-24-28-32-36(31-27-23-19-15-11-7-3)34-33-35(29-25-16-12-8-4)30-26-22-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyBCJIIUWSRWQRFY-UHFFFAOYSA-N
MW506.99 g/mol
LogP14.00
Rot. Bonds31

About 9-hexyl-12-octyldocosane

9-hexyl-12-octyldocosane (PubChem CID 154203078) has the molecular formula C36H74 and a molecular weight of 506.99 g/mol. Its IUPAC name is 9-hexyl-12-octyldocosane.

Molecular Properties

Compound Name9-hexyl-12-octyldocosane
PubChem CID154203078
Molecular FormulaC36H74
Molecular Weight506.99 g/mol
Exact Mass506.58
IUPAC Name9-hexyl-12-octyldocosane
SMILESCCCCCCCCCCC(CCCCCCCC)CCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C36H74/c1-5-9-13-17-20-21-24-28-32-36(31-27-23-19-15-11-7-3)34-33-35(29-25-16-12-8-4)30-26-22-18-14-10-6-2/h35-36H,5-34H2,1-4H3
InChIKeyBCJIIUWSRWQRFY-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 514.00
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-hexyl-12-octyldocosane?
The IUPAC name of 9-hexyl-12-octyldocosane (CID 154203078) is 9-hexyl-12-octyldocosane.
What is the SMILES notation for 9-hexyl-12-octyldocosane?
The canonical SMILES for 9-hexyl-12-octyldocosane is CCCCCCCCCCC(CCCCCCCC)CCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 9-hexyl-12-octyldocosane?
The InChIKey is BCJIIUWSRWQRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H74/c1-5-9-13-17-20-21-24-28-32-36(31-27-23-19-15-11-7-3)34-33-35(29-25-16-12-8-4)30-26-22-18-14-10-6-2/h35-36H,5-34H2,1-4H3.
What are the key properties of 9-hexyl-12-octyldocosane?
9-hexyl-12-octyldocosane has a molecular weight of 506.99 g/mol, XLogP of 14.00, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-12-octyldocosane is sourced from PubChem (CID 154203078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).