4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile

C18H20N2O — CID 134612416

IUPAC4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)=CCCC(C)=CCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C18H20N2O/c1-14(2)5-4-6-15(3)9-10-21-18-8-7-16(12-19)17(11-18)13-20/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyXTKYHXWBMWYWAL-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.50
Rot. Bonds6

About 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile

4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile (PubChem CID 134612416) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile
PubChem CID134612416
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile
SMILESCC(C)=CCCC(C)=CCOc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C18H20N2O/c1-14(2)5-4-6-15(3)9-10-21-18-8-7-16(12-19)17(11-18)13-20/h5,7-9,11H,4,6,10H2,1-3H3
InChIKeyXTKYHXWBMWYWAL-UHFFFAOYSA-N
XLogP4.50
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tyrphostin A1
CID 2063
4-Benzyloxybenzonitrile
CID 561371
4-Methoxybenzonitrile
CID 70129
AN-2898
CID 24806574
Benzeneacetonitrile, 4-methoxy-
CID 66031
4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
4-Phenoxyphthalonitrile
CID 371800

Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile (CID 134612416) is 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile is CC(C)=CCCC(C)=CCOc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile?
The InChIKey is XTKYHXWBMWYWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14(2)5-4-6-15(3)9-10-21-18-8-7-16(12-19)17(11-18)13-20/h5,7-9,11H,4,6,10H2,1-3H3.
What are the key properties of 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile?
4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile has a molecular weight of 280.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethylocta-2,6-dienoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 134612416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).