18-methylicos-17-enenitrile

C21H39N — CID 54078352

IUPAC18-methylicos-17-enenitrile
SMILESCCC(C)=CCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C21H39N/c1-3-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22/h19H,3-18H2,1-2H3
InChIKeyMLHVCHVVYNUXJF-UHFFFAOYSA-N
MW305.55 g/mol
LogP7.72
Rot. Bonds16

About 18-methylicos-17-enenitrile

18-methylicos-17-enenitrile (PubChem CID 54078352) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is 18-methylicos-17-enenitrile.

Molecular Properties

Compound Name18-methylicos-17-enenitrile
PubChem CID54078352
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Name18-methylicos-17-enenitrile
SMILESCCC(C)=CCCCCCCCCCCCCCCCC#N
InChIInChI=1S/C21H39N/c1-3-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22/h19H,3-18H2,1-2H3
InChIKeyMLHVCHVVYNUXJF-UHFFFAOYSA-N
XLogP7.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-methylicos-17-enenitrile?
The IUPAC name of 18-methylicos-17-enenitrile (CID 54078352) is 18-methylicos-17-enenitrile.
What is the SMILES notation for 18-methylicos-17-enenitrile?
The canonical SMILES for 18-methylicos-17-enenitrile is CCC(C)=CCCCCCCCCCCCCCCCC#N.
What is the InChIKey of 18-methylicos-17-enenitrile?
The InChIKey is MLHVCHVVYNUXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N/c1-3-21(2)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22/h19H,3-18H2,1-2H3.
What are the key properties of 18-methylicos-17-enenitrile?
18-methylicos-17-enenitrile has a molecular weight of 305.55 g/mol, XLogP of 7.72, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylicos-17-enenitrile is sourced from PubChem (CID 54078352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).