henicosanoyl cyanide

C22H41NO — CID 54273514

IUPAChenicosanoyl cyanide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)C#N
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h2-20H2,1H3
InChIKeyRLUPUIIIYHSIIL-UHFFFAOYSA-N
MW335.58 g/mol
LogP7.51
Rot. Bonds19

About henicosanoyl cyanide

henicosanoyl cyanide (PubChem CID 54273514) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is henicosanoyl cyanide.

Molecular Properties

Compound Namehenicosanoyl cyanide
PubChem CID54273514
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Namehenicosanoyl cyanide
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)C#N
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h2-20H2,1H3
InChIKeyRLUPUIIIYHSIIL-UHFFFAOYSA-N
XLogP7.51
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyano octanoate
CID 88829134
3-oxoicosanenitrile
CID 86112525
octadecanoic acid;hydrate
CID 86588300
2-methylidenehexadecanenitrile
CID 15496090
4-oxododecanenitrile
CID 10943401
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
nonadecan-7-one
CID 12913434
octacosan-8-one
CID 86052342
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonatriacontane-8,29-dione
CID 150237018

Frequently Asked Questions

What is the IUPAC name of henicosanoyl cyanide?
The IUPAC name of henicosanoyl cyanide (CID 54273514) is henicosanoyl cyanide.
What is the SMILES notation for henicosanoyl cyanide?
The canonical SMILES for henicosanoyl cyanide is CCCCCCCCCCCCCCCCCCCCC(=O)C#N.
What is the InChIKey of henicosanoyl cyanide?
The InChIKey is RLUPUIIIYHSIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(24)21-23/h2-20H2,1H3.
What are the key properties of henicosanoyl cyanide?
henicosanoyl cyanide has a molecular weight of 335.58 g/mol, XLogP of 7.51, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosanoyl cyanide is sourced from PubChem (CID 54273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).