2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine

C14H21N — CID 123203425

IUPAC2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine
SMILESC=CC=CC1N=C(C)CC=C1C(C)CC
InChIInChI=1S/C14H21N/c1-5-7-8-14-13(11(3)6-2)10-9-12(4)15-14/h5,7-8,10-11,14H,1,6,9H2,2-4H3
InChIKeyIHABFWVFFLRPJK-UHFFFAOYSA-N
MW203.33 g/mol
LogP3.93
Rot. Bonds4

About 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine

2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine (PubChem CID 123203425) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine.

Molecular Properties

Compound Name2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine
PubChem CID123203425
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine
SMILESC=CC=CC1N=C(C)CC=C1C(C)CC
InChIInChI=1S/C14H21N/c1-5-7-8-14-13(11(3)6-2)10-9-12(4)15-14/h5,7-8,10-11,14H,1,6,9H2,2-4H3
InChIKeyIHABFWVFFLRPJK-UHFFFAOYSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 53.93
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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Related Compounds

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8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine?
The IUPAC name of 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine (CID 123203425) is 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine.
What is the SMILES notation for 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine?
The canonical SMILES for 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine is C=CC=CC1N=C(C)CC=C1C(C)CC.
What is the InChIKey of 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine?
The InChIKey is IHABFWVFFLRPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N/c1-5-7-8-14-13(11(3)6-2)10-9-12(4)15-14/h5,7-8,10-11,14H,1,6,9H2,2-4H3.
What are the key properties of 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine?
2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine has a molecular weight of 203.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dienyl-3-butan-2-yl-6-methyl-2,5-dihydropyridine is sourced from PubChem (CID 123203425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).