[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate

C18H21NO2 — CID 118720706

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H21NO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)17-9-7-16(13-19)8-10-17/h5,7-11H,4,6,12H2,1-3H3/b15-11+
InChIKeyRTRHVUWCZXKGAF-RVDMUPIBSA-N
MW283.37 g/mol
LogP4.41
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate (PubChem CID 118720706) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
PubChem CID118720706
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C18H21NO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)17-9-7-16(13-19)8-10-17/h5,7-11H,4,6,12H2,1-3H3/b15-11+
InChIKeyRTRHVUWCZXKGAF-RVDMUPIBSA-N
XLogP4.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate (CID 118720706) is [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate is CC(C)=CCC/C(C)=C/COC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The InChIKey is RTRHVUWCZXKGAF-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H21NO2/c1-14(2)5-4-6-15(3)11-12-21-18(20)17-9-7-16(13-19)8-10-17/h5,7-11H,4,6,12H2,1-3H3/b15-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate has a molecular weight of 283.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate is sourced from PubChem (CID 118720706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).