[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate

C19H26NO2+ — CID 20639672

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate
SMILESC=Cc1cc[n+](CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C19H26NO2/c1-5-18-9-12-20(13-10-18)15-19(21)22-14-11-17(4)8-6-7-16(2)3/h5,7,9-13H,1,6,8,14-15H2,2-4H3/q+1/b17-11+
InChIKeyGPBTZWWZBUIHTH-GZTJUZNOSA-N
MW300.42 g/mol
LogP3.85
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate (PubChem CID 20639672) has the molecular formula C19H26NO2+ and a molecular weight of 300.42 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate
PubChem CID20639672
Molecular FormulaC19H26NO2+
Molecular Weight300.42 g/mol
Exact Mass300.20
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate
SMILESC=Cc1cc[n+](CC(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C19H26NO2/c1-5-18-9-12-20(13-10-18)15-19(21)22-14-11-17(4)8-6-7-16(2)3/h5,7,9-13H,1,6,8,14-15H2,2-4H3/q+1/b17-11+
InChIKeyGPBTZWWZBUIHTH-GZTJUZNOSA-N
XLogP3.85
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
[(2E)-3,7-dimethylocta-2,6-dienyl] 3-methylbut-3-enoate
CID 10966517
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]amino]acetate
CID 140995074
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate (CID 20639672) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate is C=Cc1cc[n+](CC(=O)OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate?
The InChIKey is GPBTZWWZBUIHTH-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H26NO2/c1-5-18-9-12-20(13-10-18)15-19(21)22-14-11-17(4)8-6-7-16(2)3/h5,7,9-13H,1,6,8,14-15H2,2-4H3/q+1/b17-11+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate has a molecular weight of 300.42 g/mol, XLogP of 3.85, 8 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-dienyl] 2-(4-ethenylpyridin-1-ium-1-yl)acetate is sourced from PubChem (CID 20639672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).