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

C18H21NO2 — CID 118720718

IUPAC[(2Z)-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-PTNGSMBKSA-N
MW283.37 g/mol
LogP4.41
Rot. Bonds6

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

[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate (PubChem CID 118720718) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate
PubChem CID118720718
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[(2Z)-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-PTNGSMBKSA-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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Related Compounds

Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isoamyl benzoate
CID 7193
Linalyl benzoate
CID 31353

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate (CID 118720718) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The canonical SMILES for [(2Z)-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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
The InChIKey is RTRHVUWCZXKGAF-PTNGSMBKSA-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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate?
[(2Z)-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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 4-cyanobenzoate is sourced from PubChem (CID 118720718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).