(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile

C20H35N3 — CID 139423340

IUPAC(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile
SMILESCCCCC1(CCCCCCCC/C=C/C(C#N)CCC)N=N1
InChIInChI=1S/C20H35N3/c1-3-5-16-20(22-23-20)17-13-11-9-7-6-8-10-12-15-19(18-21)14-4-2/h12,15,19H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyIJPSBVCJJXXEMJ-NTCAYCPXSA-N
MW317.52 g/mol
LogP6.96
Rot. Bonds15

About (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile

(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile (PubChem CID 139423340) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile.

Molecular Properties

Compound Name(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile
PubChem CID139423340
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile
SMILESCCCCC1(CCCCCCCC/C=C/C(C#N)CCC)N=N1
InChIInChI=1S/C20H35N3/c1-3-5-16-20(22-23-20)17-13-11-9-7-6-8-10-12-15-19(18-21)14-4-2/h12,15,19H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyIJPSBVCJJXXEMJ-NTCAYCPXSA-N
XLogP6.96
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propylpent-3-enenitrile
CID 123870826
3-methyltetradec-4-ene
CID 123180851
(E,11S)-11-methyltricos-9-ene
CID 163215390
(E)-10-methylheptadec-8-ene
CID 10923034
5-methylpentadec-6-ene
CID 123440014
(E)-3-methyldec-4-ene
CID 5364642
2-oct-2-enyldodecanenitrile
CID 54070716
5,5-dihexyltetrazole
CID 69386804
5-methyldodec-6-ene
CID 86165480
octadec-6-enenitrile
CID 54098739
9,10-dioctyloctadeca-7,11-diene
CID 173120989
4,5-dimethylicos-6-ene
CID 72645531

Frequently Asked Questions

What is the IUPAC name of (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile?
The IUPAC name of (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile (CID 139423340) is (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile.
What is the SMILES notation for (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile?
The canonical SMILES for (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile is CCCCC1(CCCCCCCC/C=C/C(C#N)CCC)N=N1.
What is the InChIKey of (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile?
The InChIKey is IJPSBVCJJXXEMJ-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H35N3/c1-3-5-16-20(22-23-20)17-13-11-9-7-6-8-10-12-15-19(18-21)14-4-2/h12,15,19H,3-11,13-14,16-17H2,1-2H3/b15-12+.
What are the key properties of (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile?
(E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile has a molecular weight of 317.52 g/mol, XLogP of 6.96, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-(3-butyldiazirin-3-yl)-2-propyldodec-3-enenitrile is sourced from PubChem (CID 139423340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).