2,23,27-trimethylnonacosanenitrile

C32H63N — CID 527342

IUPAC2,23,27-trimethylnonacosanenitrile
SMILESCCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C32H63N/c1-5-30(2)27-24-28-31(3)25-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-26-32(4)29-33/h30-32H,5-28H2,1-4H3
InChIKeyRUHUGRTZLUWFDB-UHFFFAOYSA-N
MW461.86 g/mol
LogP11.80
Rot. Bonds26

About 2,23,27-trimethylnonacosanenitrile

2,23,27-trimethylnonacosanenitrile (PubChem CID 527342) has the molecular formula C32H63N and a molecular weight of 461.86 g/mol. Its IUPAC name is 2,23,27-trimethylnonacosanenitrile.

Molecular Properties

Compound Name2,23,27-trimethylnonacosanenitrile
PubChem CID527342
Molecular FormulaC32H63N
Molecular Weight461.86 g/mol
Exact Mass461.50
IUPAC Name2,23,27-trimethylnonacosanenitrile
SMILESCCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCCC(C)C#N
InChIInChI=1S/C32H63N/c1-5-30(2)27-24-28-31(3)25-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-26-32(4)29-33/h30-32H,5-28H2,1-4H3
InChIKeyRUHUGRTZLUWFDB-UHFFFAOYSA-N
XLogP11.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.86
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-Methyldecanenitrile
CID 3017923
3,7-Dimethyloctanenitrile
CID 170284
2-Methyloctanenitrile
CID 102850
3-Methyldodecanonitrile
CID 11970928
2-Propylheptanenitrile
CID 22376131
13-Methyltetradecanenitrile
CID 139591511
Isononanenitrile
CID 103943
3-Methyloctanenitrile
CID 3020613
2-Propylhexanenitrile
CID 14968896
2-Ethylheptanenitrile
CID 21394080
2-Methyldodecanonitrile
CID 103424
2-Butylhexanenitrile
CID 252837

Frequently Asked Questions

What is the IUPAC name of 2,23,27-trimethylnonacosanenitrile?
The IUPAC name of 2,23,27-trimethylnonacosanenitrile (CID 527342) is 2,23,27-trimethylnonacosanenitrile.
What is the SMILES notation for 2,23,27-trimethylnonacosanenitrile?
The canonical SMILES for 2,23,27-trimethylnonacosanenitrile is CCC(C)CCCC(C)CCCCCCCCCCCCCCCCCCCCC(C)C#N.
What is the InChIKey of 2,23,27-trimethylnonacosanenitrile?
The InChIKey is RUHUGRTZLUWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N/c1-5-30(2)27-24-28-31(3)25-22-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-23-26-32(4)29-33/h30-32H,5-28H2,1-4H3.
What are the key properties of 2,23,27-trimethylnonacosanenitrile?
2,23,27-trimethylnonacosanenitrile has a molecular weight of 461.86 g/mol, XLogP of 11.80, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,23,27-trimethylnonacosanenitrile is sourced from PubChem (CID 527342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).