4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine

C9H13N — CID 20655803

IUPAC4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine
SMILESC=CC=CC1=CCNCC1
InChIInChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h2-5,10H,1,6-8H2
InChIKeyOMDHXYJMVHTDGP-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.65
Rot. Bonds2

About 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine

4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine (PubChem CID 20655803) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine
PubChem CID20655803
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine
SMILESC=CC=CC1=CCNCC1
InChIInChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h2-5,10H,1,6-8H2
InChIKeyOMDHXYJMVHTDGP-UHFFFAOYSA-N
XLogP1.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(1Z)-buta-1,3-dienyl]-1,2,3,6-tetrahydropyridine
CID 89245531
1,2,3,6-tetrahydropyridine-4-carbaldehyde
CID 21284372
5-methyl-3-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethenyl]-1,2,4-thiadiazole
CID 123190900
2,3,4,7-tetrahydro-1H-azepine-5-carbaldehyde
CID 145058993
3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 145246998
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydro-1H-pyrrole;ethane
CID 145474616
ethene;1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 142140047
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)prop-2-enamide
CID 114693829
3-[(1Z)-buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene
CID 155702976
4-ethyl-1,2,3,6-tetrahydropyridine
CID 21473622
5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydrofuran
CID 89192695
5-[(1Z)-buta-1,3-dienyl]-4-ethenyl-1H-pyrrol-2-amine;ethane
CID 142256596

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine (CID 20655803) is 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine is C=CC=CC1=CCNCC1.
What is the InChIKey of 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine?
The InChIKey is OMDHXYJMVHTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h2-5,10H,1,6-8H2.
What are the key properties of 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine?
4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine has a molecular weight of 135.21 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 20655803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).