2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene

C16H23N — CID 164591697

IUPAC2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
SMILESC=C.C=C/C(=C\C)c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C14H19N.C2H4/c1-6-11(7-2)12-8-9-15-13(10-12)14(3,4)5;1-2/h6-10H,1H2,2-5H3;1-2H2/b11-7+;
InChIKeyJEPSNOSOTSTYLM-RVDQCCQOSA-N
MW229.37 g/mol
LogP4.77
Rot. Bonds2

About 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene

2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene (PubChem CID 164591697) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene.

Molecular Properties

Compound Name2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
PubChem CID164591697
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene
SMILESC=C.C=C/C(=C\C)c1ccnc(C(C)(C)C)c1
InChIInChI=1S/C14H19N.C2H4/c1-6-11(7-2)12-8-9-15-13(10-12)14(3,4)5;1-2/h6-10H,1H2,2-5H3;1-2H2/b11-7+;
InChIKeyJEPSNOSOTSTYLM-RVDQCCQOSA-N
XLogP4.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The IUPAC name of 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene (CID 164591697) is 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene.
What is the SMILES notation for 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The canonical SMILES for 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene is C=C.C=C/C(=C\C)c1ccnc(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
The InChIKey is JEPSNOSOTSTYLM-RVDQCCQOSA-N. The full InChI is InChI=1S/C14H19N.C2H4/c1-6-11(7-2)12-8-9-15-13(10-12)14(3,4)5;1-2/h6-10H,1H2,2-5H3;1-2H2/b11-7+;.
What are the key properties of 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene?
2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene has a molecular weight of 229.37 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[(3E)-penta-1,3-dien-3-yl]pyridine;ethene is sourced from PubChem (CID 164591697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).