(4E)-(1,8-13C2)oct-4-enedinitrile

• ChemBase ID: 175796
• Molecular Formular: C8H10N2
• Molecular Mass: 136.16370968
• Monoisotopic Mass: 136.09110801
• SMILES: C(C/C=C/CC[13C]#N)[13C]#N
• Canonical SMILES: N#[13C]CC/C=C/CC[13C]#N
• InChI: InChI=1S/C8H10N2/c9-7-5-3-1-2-4-6-8-10/h1-2H,3-6H2/b2-1+/i7+1,8+1
• InChIKey: IEJCIJGHMBBDMU-QDZBZLPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-(1,8-^1^3C₂)oct-4-enedinitrile
• IUPAC Traditional name: (4E)-(1,8-^1^3C₂)oct-4-enedinitrile
• Synonyms: (4E)-Octene-1,8-dinitrile-1,8-13C2; (4E)-Octenedinitrile-1,8-13C2

Database IDs

• PubChem SID: 164231706
• PubChem CID: 46782609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1337677
• LogD (pH = 7.4): 1.1337677
• Log P: 1.1337677
• Molar Refractivity: 41.0162 cm^3
• Polarizability: 14.9058 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid