9,10-dioctylhexacosane

C42H86 — CID 21470284

IUPAC9,10-dioctylhexacosane
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H86/c1-5-9-13-17-21-22-23-24-25-26-27-28-32-36-40-42(39-35-31-20-16-12-8-4)41(37-33-29-18-14-10-6-2)38-34-30-19-15-11-7-3/h41-42H,5-40H2,1-4H3
InChIKeyACSCAILTOSLQEJ-UHFFFAOYSA-N
MW591.15 g/mol
LogP16.34
Rot. Bonds37

About 9,10-dioctylhexacosane

9,10-dioctylhexacosane (PubChem CID 21470284) has the molecular formula C42H86 and a molecular weight of 591.15 g/mol. Its IUPAC name is 9,10-dioctylhexacosane.

Molecular Properties

Compound Name9,10-dioctylhexacosane
PubChem CID21470284
Molecular FormulaC42H86
Molecular Weight591.15 g/mol
Exact Mass590.67
IUPAC Name9,10-dioctylhexacosane
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H86/c1-5-9-13-17-21-22-23-24-25-26-27-28-32-36-40-42(39-35-31-20-16-12-8-4)41(37-33-29-18-14-10-6-2)38-34-30-19-15-11-7-3/h41-42H,5-40H2,1-4H3
InChIKeyACSCAILTOSLQEJ-UHFFFAOYSA-N
XLogP16.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 516.34
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

7,8-dihexylicosane
CID 21490611
8,9-dibutylhexadecane
CID 530025
4,5-dipropyltetradecane
CID 21490606
8-hexyl-7-propyltriacontane
CID 21490607
7,8-dipropyltetradecane
CID 530307
19-heptadecan-3-ylnonatriacontane
CID 57212477
6-ethyl-7-pentyltetradecane
CID 123140274
6,7-dipropyldodecane
CID 529940
2-methyl-10,11-bis(8-methylnonyl)docosane
CID 173154476
5-butyl-6-ethyldodecane
CID 529932
11-octadecan-9-yl-10,12-dioctylhenicosane
CID 91046537
9,10-diethyloctadecane
CID 530164

Frequently Asked Questions

What is the IUPAC name of 9,10-dioctylhexacosane?
The IUPAC name of 9,10-dioctylhexacosane (CID 21470284) is 9,10-dioctylhexacosane.
What is the SMILES notation for 9,10-dioctylhexacosane?
The canonical SMILES for 9,10-dioctylhexacosane is CCCCCCCCCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 9,10-dioctylhexacosane?
The InChIKey is ACSCAILTOSLQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86/c1-5-9-13-17-21-22-23-24-25-26-27-28-32-36-40-42(39-35-31-20-16-12-8-4)41(37-33-29-18-14-10-6-2)38-34-30-19-15-11-7-3/h41-42H,5-40H2,1-4H3.
What are the key properties of 9,10-dioctylhexacosane?
9,10-dioctylhexacosane has a molecular weight of 591.15 g/mol, XLogP of 16.34, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioctylhexacosane is sourced from PubChem (CID 21470284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).