2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine

C16H21NO — CID 177235281

IUPAC2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine
SMILESC/C=C(\C=C(/C=C/CC)c1ccc(C)cn1)OC
InChIInChI=1S/C16H21NO/c1-5-7-8-14(11-15(6-2)18-4)16-10-9-13(3)12-17-16/h6-12H,5H2,1-4H3/b8-7+,14-11+,15-6+
InChIKeyANIOBSNJSYXNDP-MMXHMURESA-N
MW243.35 g/mol
LogP4.29
Rot. Bonds5

About 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine

2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine (PubChem CID 177235281) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine.

Molecular Properties

Compound Name2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine
PubChem CID177235281
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine
SMILESC/C=C(\C=C(/C=C/CC)c1ccc(C)cn1)OC
InChIInChI=1S/C16H21NO/c1-5-7-8-14(11-15(6-2)18-4)16-10-9-13(3)12-17-16/h6-12H,5H2,1-4H3/b8-7+,14-11+,15-6+
InChIKeyANIOBSNJSYXNDP-MMXHMURESA-N
XLogP4.29
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine?
The IUPAC name of 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine (CID 177235281) is 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine.
What is the SMILES notation for 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine?
The canonical SMILES for 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine is C/C=C(\C=C(/C=C/CC)c1ccc(C)cn1)OC.
What is the InChIKey of 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine?
The InChIKey is ANIOBSNJSYXNDP-MMXHMURESA-N. The full InChI is InChI=1S/C16H21NO/c1-5-7-8-14(11-15(6-2)18-4)16-10-9-13(3)12-17-16/h6-12H,5H2,1-4H3/b8-7+,14-11+,15-6+.
What are the key properties of 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine?
2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine has a molecular weight of 243.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E,6E)-3-methoxynona-2,4,6-trien-5-yl]-5-methylpyridine is sourced from PubChem (CID 177235281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).