3-oxoicosanenitrile

C20H37NO — CID 86112525

IUPAC3-oxoicosanenitrile
SMILESCCCCCCCCCCCCCCCCCC(=O)CC#N
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h2-18H2,1H3
InChIKeyZISBZWDXJCLDFA-UHFFFAOYSA-N
MW307.52 g/mol
LogP6.73
Rot. Bonds17

About 3-oxoicosanenitrile

3-oxoicosanenitrile (PubChem CID 86112525) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 3-oxoicosanenitrile.

Molecular Properties

Compound Name3-oxoicosanenitrile
PubChem CID86112525
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name3-oxoicosanenitrile
SMILESCCCCCCCCCCCCCCCCCC(=O)CC#N
InChIInChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h2-18H2,1H3
InChIKeyZISBZWDXJCLDFA-UHFFFAOYSA-N
XLogP6.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxododecanenitrile
CID 10943401
hexadec-1-yn-4-one
CID 170548739
dodec-1-yn-4-one
CID 114961959
pentacosane-7,19-dione
CID 139254510
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
henicosanoyl cyanide
CID 54273514

Frequently Asked Questions

What is the IUPAC name of 3-oxoicosanenitrile?
The IUPAC name of 3-oxoicosanenitrile (CID 86112525) is 3-oxoicosanenitrile.
What is the SMILES notation for 3-oxoicosanenitrile?
The canonical SMILES for 3-oxoicosanenitrile is CCCCCCCCCCCCCCCCCC(=O)CC#N.
What is the InChIKey of 3-oxoicosanenitrile?
The InChIKey is ZISBZWDXJCLDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21/h2-18H2,1H3.
What are the key properties of 3-oxoicosanenitrile?
3-oxoicosanenitrile has a molecular weight of 307.52 g/mol, XLogP of 6.73, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxoicosanenitrile is sourced from PubChem (CID 86112525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).