[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate

C19H25NO2 — CID 10108784

IUPAC[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CC/C=C/C/C=C/C=C/Cc1cccnc1
InChIInChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h4-8,10-11,14-17H,3,9,12-13H2,1-2H3/b6-4+,7-5+,10-8+/t17-/m0/s1
InChIKeyBAXOOIWJRVTJKA-RYVVPKBISA-N
MW299.41 g/mol
LogP4.41
Rot. Bonds9

About [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate

[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate (PubChem CID 10108784) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate.

Molecular Properties

Compound Name[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate
PubChem CID10108784
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CC/C=C/C/C=C/C=C/Cc1cccnc1
InChIInChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h4-8,10-11,14-17H,3,9,12-13H2,1-2H3/b6-4+,7-5+,10-8+/t17-/m0/s1
InChIKeyBAXOOIWJRVTJKA-RYVVPKBISA-N
XLogP4.41
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Pyridin-4-yl)propanoic acid
CID 233243
Ethyl 3-pyridylacetate
CID 96490
Methyl (2E)-3-(4-pyridinyl)-2-propenoate
CID 5357688
Ethyl pyridine-4-acetate
CID 736321
Ethyl 2-Cyano-3-(3-pyridyl)acrylate
CID 5399040
4-(2-Ethoxyethyl)pyridine
CID 232544
3-Pyridinealdoxime O-isoamyl ether
CID 9561243
3-Pyridinecarboxaldehyde, O-propyloxime
CID 9561247
Methyl pyridine-3-acetate
CID 96475
4-(Tetrahydropyran-4-YL)-pyridine
CID 292590
(Pyridin-3-yl)methyl acetate
CID 295656
2-Propenoic acid, 2-cyano-3-(3-pyridinyl)-, ethyl ester
CID 736273

Frequently Asked Questions

What is the IUPAC name of [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate?
The IUPAC name of [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate (CID 10108784) is [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate.
What is the SMILES notation for [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate?
The canonical SMILES for [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate is CC(=O)O[C@@H](C)CC/C=C/C/C=C/C=C/Cc1cccnc1.
What is the InChIKey of [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate?
The InChIKey is BAXOOIWJRVTJKA-RYVVPKBISA-N. The full InChI is InChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h4-8,10-11,14-17H,3,9,12-13H2,1-2H3/b6-4+,7-5+,10-8+/t17-/m0/s1.
What are the key properties of [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate?
[(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate has a molecular weight of 299.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5E,8E,10E)-12-pyridin-3-yldodeca-5,8,10-trien-2-yl] acetate is sourced from PubChem (CID 10108784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).