2-tributylstannyloct-7-enenitrile

C20H39NSn — CID 164521107

IUPAC2-tributylstannyloct-7-enenitrile
SMILESC=CCCCCC(C#N)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H12N.3C4H9.Sn/c1-2-3-4-5-6-7-8-9;3*1-3-4-2;/h2,7H,1,3-6H2;3*1,3-4H2,2H3;
InChIKeyCXTFWJFFZLFLMC-UHFFFAOYSA-N
MW412.25 g/mol
LogP7.48
Rot. Bonds15

About 2-tributylstannyloct-7-enenitrile

2-tributylstannyloct-7-enenitrile (PubChem CID 164521107) has the molecular formula C20H39NSn and a molecular weight of 412.25 g/mol. Its IUPAC name is 2-tributylstannyloct-7-enenitrile.

Molecular Properties

Compound Name2-tributylstannyloct-7-enenitrile
PubChem CID164521107
Molecular FormulaC20H39NSn
Molecular Weight412.25 g/mol
Exact Mass413.21
IUPAC Name2-tributylstannyloct-7-enenitrile
SMILESC=CCCCCC(C#N)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C8H12N.3C4H9.Sn/c1-2-3-4-5-6-7-8-9;3*1-3-4-2;/h2,7H,1,3-6H2;3*1,3-4H2,2H3;
InChIKeyCXTFWJFFZLFLMC-UHFFFAOYSA-N
XLogP7.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.25
LogP ≤ 57.48
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-ethyloct-7-enenitrile
CID 87482647
7-butylundec-1-ene
CID 174048295
2-methylhexadec-15-enenitrile
CID 54387096
acetonitrile;hex-1-ene
CID 18663777
7-methylundec-1-ene
CID 522554
7-pentyltridec-1-ene
CID 123620244
12-pentyltricosa-1,22-diene
CID 102409743
26-heptadecylnonapentacont-1-ene
CID 123445046
2-pent-4-enylpropanedinitrile
CID 131851760
tributyl(pent-4-enyl)stannane
CID 86003021
8-methylnonadec-1-ene
CID 90877384
9-butyltetracosane;icosane;oct-1-ene
CID 159857155

Frequently Asked Questions

What is the IUPAC name of 2-tributylstannyloct-7-enenitrile?
The IUPAC name of 2-tributylstannyloct-7-enenitrile (CID 164521107) is 2-tributylstannyloct-7-enenitrile.
What is the SMILES notation for 2-tributylstannyloct-7-enenitrile?
The canonical SMILES for 2-tributylstannyloct-7-enenitrile is C=CCCCCC(C#N)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of 2-tributylstannyloct-7-enenitrile?
The InChIKey is CXTFWJFFZLFLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.3C4H9.Sn/c1-2-3-4-5-6-7-8-9;3*1-3-4-2;/h2,7H,1,3-6H2;3*1,3-4H2,2H3;.
What are the key properties of 2-tributylstannyloct-7-enenitrile?
2-tributylstannyloct-7-enenitrile has a molecular weight of 412.25 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tributylstannyloct-7-enenitrile is sourced from PubChem (CID 164521107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).