2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine

C13H15N — CID 130314948

IUPAC2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine
SMILESC=C/C=C\C(=C/C=C)C1=NC=CCC1
InChIInChI=1S/C13H15N/c1-3-5-9-12(8-4-2)13-10-6-7-11-14-13/h3-5,7-9,11H,1-2,6,10H2/b9-5-,12-8+
InChIKeyCTCZCAHJPJNERV-ZYEZJADKSA-N
MW185.27 g/mol
LogP3.59
Rot. Bonds4

About 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine

2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine (PubChem CID 130314948) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine
PubChem CID130314948
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine
SMILESC=C/C=C\C(=C/C=C)C1=NC=CCC1
InChIInChI=1S/C13H15N/c1-3-5-9-12(8-4-2)13-10-6-7-11-14-13/h3-5,7-9,11H,1-2,6,10H2/b9-5-,12-8+
InChIKeyCTCZCAHJPJNERV-ZYEZJADKSA-N
XLogP3.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine?
The IUPAC name of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine (CID 130314948) is 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine.
What is the SMILES notation for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine?
The canonical SMILES for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine is C=C/C=C\C(=C/C=C)C1=NC=CCC1.
What is the InChIKey of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine?
The InChIKey is CTCZCAHJPJNERV-ZYEZJADKSA-N. The full InChI is InChI=1S/C13H15N/c1-3-5-9-12(8-4-2)13-10-6-7-11-14-13/h3-5,7-9,11H,1-2,6,10H2/b9-5-,12-8+.
What are the key properties of 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine?
2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine has a molecular weight of 185.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-3,4-dihydropyridine is sourced from PubChem (CID 130314948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).