5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile

C19H31N3 — CID 57242697

IUPAC5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile
SMILESCCCCC(CCCCC#N)(CCC(C)C#N)CC(C)C#N
InChIInChI=1S/C19H31N3/c1-4-5-10-19(14-18(3)16-22,11-7-6-8-13-20)12-9-17(2)15-21/h17-18H,4-12,14H2,1-3H3
InChIKeyVGGKJFBSDCMPQE-UHFFFAOYSA-N
MW301.48 g/mol
LogP5.74
Rot. Bonds12

About 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile

5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile (PubChem CID 57242697) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile.

Molecular Properties

Compound Name5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile
PubChem CID57242697
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile
SMILESCCCCC(CCCCC#N)(CCC(C)C#N)CC(C)C#N
InChIInChI=1S/C19H31N3/c1-4-5-10-19(14-18(3)16-22,11-7-6-8-13-20)12-9-17(2)15-21/h17-18H,4-12,14H2,1-3H3
InChIKeyVGGKJFBSDCMPQE-UHFFFAOYSA-N
XLogP5.74
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile?
The IUPAC name of 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile (CID 57242697) is 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile.
What is the SMILES notation for 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile?
The canonical SMILES for 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile is CCCCC(CCCCC#N)(CCC(C)C#N)CC(C)C#N.
What is the InChIKey of 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile?
The InChIKey is VGGKJFBSDCMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3/c1-4-5-10-19(14-18(3)16-22,11-7-6-8-13-20)12-9-17(2)15-21/h17-18H,4-12,14H2,1-3H3.
What are the key properties of 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile?
5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile has a molecular weight of 301.48 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-(2-cyanopropyl)-2-methyldecanedinitrile is sourced from PubChem (CID 57242697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).