2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine

C12H15NO — CID 166966032

IUPAC2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine
SMILESC=C(OCC)C(=C)c1ccc(C)cn1
InChIInChI=1S/C12H15NO/c1-5-14-11(4)10(3)12-7-6-9(2)8-13-12/h6-8H,3-5H2,1-2H3
InChIKeyBPHXUTLFUZBGIJ-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.95
Rot. Bonds4

About 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine

2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine (PubChem CID 166966032) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine.

Molecular Properties

Compound Name2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine
PubChem CID166966032
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine
SMILESC=C(OCC)C(=C)c1ccc(C)cn1
InChIInChI=1S/C12H15NO/c1-5-14-11(4)10(3)12-7-6-9(2)8-13-12/h6-8H,3-5H2,1-2H3
InChIKeyBPHXUTLFUZBGIJ-UHFFFAOYSA-N
XLogP2.95
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.95
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-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine?
The IUPAC name of 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine (CID 166966032) is 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine.
What is the SMILES notation for 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine?
The canonical SMILES for 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine is C=C(OCC)C(=C)c1ccc(C)cn1.
What is the InChIKey of 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine?
The InChIKey is BPHXUTLFUZBGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-5-14-11(4)10(3)12-7-6-9(2)8-13-12/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine?
2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine has a molecular weight of 189.26 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxybuta-1,3-dien-2-yl)-5-methylpyridine is sourced from PubChem (CID 166966032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).