6,6-didecoxyhexanenitrile

C26H51NO2 — CID 164552451

IUPAC6,6-didecoxyhexanenitrile
SMILESCCCCCCCCCCOC(CCCCC#N)OCCCCCCCCCC
InChIInChI=1S/C26H51NO2/c1-3-5-7-9-11-13-15-20-24-28-26(22-18-17-19-23-27)29-25-21-16-14-12-10-8-6-4-2/h26H,3-22,24-25H2,1-2H3
InChIKeyVLNITYYUACVFHT-UHFFFAOYSA-N
MW409.70 g/mol
LogP8.71
Rot. Bonds24

About 6,6-didecoxyhexanenitrile

6,6-didecoxyhexanenitrile (PubChem CID 164552451) has the molecular formula C26H51NO2 and a molecular weight of 409.70 g/mol. Its IUPAC name is 6,6-didecoxyhexanenitrile.

Molecular Properties

Compound Name6,6-didecoxyhexanenitrile
PubChem CID164552451
Molecular FormulaC26H51NO2
Molecular Weight409.70 g/mol
Exact Mass409.39
IUPAC Name6,6-didecoxyhexanenitrile
SMILESCCCCCCCCCCOC(CCCCC#N)OCCCCCCCCCC
InChIInChI=1S/C26H51NO2/c1-3-5-7-9-11-13-15-20-24-28-26(22-18-17-19-23-27)29-25-21-16-14-12-10-8-6-4-2/h26H,3-22,24-25H2,1-2H3
InChIKeyVLNITYYUACVFHT-UHFFFAOYSA-N
XLogP8.71
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.70
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxyoctane
CID 54557001
6-methyl-1,1-dioctoxyheptane
CID 171428766
1-(6-chloro-1-heptoxyhexoxy)heptane
CID 165175032
octadecanenitrile
CID 12532
1-(15,15-dioctoxy-1-propoxypentadecoxy)-15,15-dioctoxy-1-propoxypentadecane
CID 175225222
10-bromo-1,1-di(nonoxy)decane
CID 146509943
1-(7-bromo-1-octoxyheptoxy)octane
CID 146464261
undecanenitrile
CID 16722
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
6-hexyltridecanenitrile
CID 129015600
15-[19,19-di(nonoxy)nonadecan-5-yloxy]-1,1-di(nonoxy)nonadecane
CID 175226226
4,4-di(tetradecoxy)butan-1-amine
CID 87630255

Frequently Asked Questions

What is the IUPAC name of 6,6-didecoxyhexanenitrile?
The IUPAC name of 6,6-didecoxyhexanenitrile (CID 164552451) is 6,6-didecoxyhexanenitrile.
What is the SMILES notation for 6,6-didecoxyhexanenitrile?
The canonical SMILES for 6,6-didecoxyhexanenitrile is CCCCCCCCCCOC(CCCCC#N)OCCCCCCCCCC.
What is the InChIKey of 6,6-didecoxyhexanenitrile?
The InChIKey is VLNITYYUACVFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO2/c1-3-5-7-9-11-13-15-20-24-28-26(22-18-17-19-23-27)29-25-21-16-14-12-10-8-6-4-2/h26H,3-22,24-25H2,1-2H3.
What are the key properties of 6,6-didecoxyhexanenitrile?
6,6-didecoxyhexanenitrile has a molecular weight of 409.70 g/mol, XLogP of 8.71, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-didecoxyhexanenitrile is sourced from PubChem (CID 164552451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).