2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine

C22H33N — CID 155330630

IUPAC2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
SMILESCCC=CC(C)(C(C)CC)C1CC=C(C)C=C1C1C=CC=CN1
InChIInChI=1S/C22H33N/c1-6-8-14-22(5,18(4)7-2)20-13-12-17(3)16-19(20)21-11-9-10-15-23-21/h8-12,14-16,18,20-21,23H,6-7,13H2,1-5H3
InChIKeyYEJLLCFGLHWKOI-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.94
Rot. Bonds6

About 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine

2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine (PubChem CID 155330630) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine.

Molecular Properties

Compound Name2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
PubChem CID155330630
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine
SMILESCCC=CC(C)(C(C)CC)C1CC=C(C)C=C1C1C=CC=CN1
InChIInChI=1S/C22H33N/c1-6-8-14-22(5,18(4)7-2)20-13-12-17(3)16-19(20)21-11-9-10-15-23-21/h8-12,14-16,18,20-21,23H,6-7,13H2,1-5H3
InChIKeyYEJLLCFGLHWKOI-UHFFFAOYSA-N
XLogP5.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The IUPAC name of 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine (CID 155330630) is 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine.
What is the SMILES notation for 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The canonical SMILES for 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine is CCC=CC(C)(C(C)CC)C1CC=C(C)C=C1C1C=CC=CN1.
What is the InChIKey of 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
The InChIKey is YEJLLCFGLHWKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-6-8-14-22(5,18(4)7-2)20-13-12-17(3)16-19(20)21-11-9-10-15-23-21/h8-12,14-16,18,20-21,23H,6-7,13H2,1-5H3.
What are the key properties of 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine?
2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine has a molecular weight of 311.51 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dimethyloct-5-en-4-yl)-3-methylcyclohexa-1,3-dien-1-yl]-1,2-dihydropyridine is sourced from PubChem (CID 155330630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).