(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile

C19H22N2 — CID 157177195

IUPAC(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile
SMILESCC(C)=CCC/C(C)=C/C#N.N#C/C=C/c1ccccc1
InChIInChI=1S/C10H15N.C9H7N/c1-9(2)5-4-6-10(3)7-8-11;10-8-4-7-9-5-2-1-3-6-9/h5,7H,4,6H2,1-3H3;1-7H/b10-7+;7-4+
InChIKeyAODNGAMELIGJTC-OIDVRDPVSA-N
MW278.40 g/mol
LogP5.43
Rot. Bonds4

About (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile

(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile (PubChem CID 157177195) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile
PubChem CID157177195
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile
SMILESCC(C)=CCC/C(C)=C/C#N.N#C/C=C/c1ccccc1
InChIInChI=1S/C10H15N.C9H7N/c1-9(2)5-4-6-10(3)7-8-11;10-8-4-7-9-5-2-1-3-6-9/h5,7H,4,6H2,1-3H3;1-7H/b10-7+;7-4+
InChIKeyAODNGAMELIGJTC-OIDVRDPVSA-N
XLogP5.43
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3,7-dimethyl(413C)octa-2,6-dienenitrile
CID 10796920
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
CID 59464759
CID 59464759
(1E)-3,7-dimethyl-1-phenylocta-1,6-dien-3-ol
CID 102331982
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
CID 87526771
5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
CID 57196358
(2Z,4E)-5-phenylpenta-2,4-dienenitrile
CID 11715210
(E)-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 14955604
[(2E)-3,7-dimethylocta-2,6-dienyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 101370952
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
N-[3-(2-cyanoethenyl)phenyl]acetamide
CID 169483845
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
CID 103527857

Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile?
The IUPAC name of (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile (CID 157177195) is (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile?
The canonical SMILES for (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile is CC(C)=CCC/C(C)=C/C#N.N#C/C=C/c1ccccc1.
What is the InChIKey of (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile?
The InChIKey is AODNGAMELIGJTC-OIDVRDPVSA-N. The full InChI is InChI=1S/C10H15N.C9H7N/c1-9(2)5-4-6-10(3)7-8-11;10-8-4-7-9-5-2-1-3-6-9/h5,7H,4,6H2,1-3H3;1-7H/b10-7+;7-4+.
What are the key properties of (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile?
(2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile has a molecular weight of 278.40 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethylocta-2,6-dienenitrile;(E)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 157177195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).