2-butyl-2-icos-19-enyldocos-21-enenitrile

C46H87N — CID 101479739

IUPAC2-butyl-2-icos-19-enyldocos-21-enenitrile
SMILESC=CCCCCCCCCCCCCCCCCCCC(C#N)(CCCC)CCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C46H87N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-46(45-47,42-9-6-3)44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-5H,1-2,6-44H2,3H3
InChIKeyAYVMZJICYBUQHQ-UHFFFAOYSA-N
MW654.21 g/mol
LogP17.10
Rot. Bonds41

About 2-butyl-2-icos-19-enyldocos-21-enenitrile

2-butyl-2-icos-19-enyldocos-21-enenitrile (PubChem CID 101479739) has the molecular formula C46H87N and a molecular weight of 654.21 g/mol. Its IUPAC name is 2-butyl-2-icos-19-enyldocos-21-enenitrile.

Molecular Properties

Compound Name2-butyl-2-icos-19-enyldocos-21-enenitrile
PubChem CID101479739
Molecular FormulaC46H87N
Molecular Weight654.21 g/mol
Exact Mass653.68
IUPAC Name2-butyl-2-icos-19-enyldocos-21-enenitrile
SMILESC=CCCCCCCCCCCCCCCCCCCC(C#N)(CCCC)CCCCCCCCCCCCCCCCCCC=C
InChIInChI=1S/C46H87N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-46(45-47,42-9-6-3)44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-5H,1-2,6-44H2,3H3
InChIKeyAYVMZJICYBUQHQ-UHFFFAOYSA-N
XLogP17.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.21
LogP ≤ 517.10
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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Related Compounds

2,2-bis(prop-2-enyl)heptanenitrile
CID 87904800
non-1-ene
CID 141296734
hexane;octadec-1-ene
CID 175577514
octadeca-1,17-diene;tetradec-1-ene
CID 173070986
octadec-1-ene;tetradec-1-ene
CID 158470925
dec-1-ene;dodec-1-ene;tetradec-1-ene
CID 159177706
octadecane;octadec-1-ene
CID 162018238
hex-1-ene;oct-1-ene;pent-1-ene
CID 174703469
acetonitrile;hex-1-ene
CID 18663777
dec-1-ene;ethene
CID 161044144
oct-1-ene;tetrahydrochloride
CID 172847494
oct-1-ene;hydrobromide
CID 88838560

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-icos-19-enyldocos-21-enenitrile?
The IUPAC name of 2-butyl-2-icos-19-enyldocos-21-enenitrile (CID 101479739) is 2-butyl-2-icos-19-enyldocos-21-enenitrile.
What is the SMILES notation for 2-butyl-2-icos-19-enyldocos-21-enenitrile?
The canonical SMILES for 2-butyl-2-icos-19-enyldocos-21-enenitrile is C=CCCCCCCCCCCCCCCCCCCC(C#N)(CCCC)CCCCCCCCCCCCCCCCCCC=C.
What is the InChIKey of 2-butyl-2-icos-19-enyldocos-21-enenitrile?
The InChIKey is AYVMZJICYBUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-43-46(45-47,42-9-6-3)44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-5H,1-2,6-44H2,3H3.
What are the key properties of 2-butyl-2-icos-19-enyldocos-21-enenitrile?
2-butyl-2-icos-19-enyldocos-21-enenitrile has a molecular weight of 654.21 g/mol, XLogP of 17.10, 41 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-icos-19-enyldocos-21-enenitrile is sourced from PubChem (CID 101479739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).