5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine

C17H25NO — CID 176970068

IUPAC5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine
SMILESC=C(C)C(=C)C1=C(CC(=C)C2CCOC2)CCNC1
InChIInChI=1S/C17H25NO/c1-12(2)14(4)17-10-18-7-5-15(17)9-13(3)16-6-8-19-11-16/h16,18H,1,3-11H2,2H3
InChIKeyPZJFZLBOSAORTL-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.39
Rot. Bonds5

About 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine

5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine (PubChem CID 176970068) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine
PubChem CID176970068
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine
SMILESC=C(C)C(=C)C1=C(CC(=C)C2CCOC2)CCNC1
InChIInChI=1S/C17H25NO/c1-12(2)14(4)17-10-18-7-5-15(17)9-13(3)16-6-8-19-11-16/h16,18H,1,3-11H2,2H3
InChIKeyPZJFZLBOSAORTL-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine (CID 176970068) is 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine is C=C(C)C(=C)C1=C(CC(=C)C2CCOC2)CCNC1.
What is the InChIKey of 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine?
The InChIKey is PZJFZLBOSAORTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12(2)14(4)17-10-18-7-5-15(17)9-13(3)16-6-8-19-11-16/h16,18H,1,3-11H2,2H3.
What are the key properties of 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine?
5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine has a molecular weight of 259.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbuta-1,3-dien-2-yl)-4-[2-(oxolan-3-yl)prop-2-enyl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 176970068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).