tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C21H35NO2 — CID 155935852

IUPACtert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)=CCCC(C)=CCCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H35NO2/c1-17(2)9-7-10-18(3)11-8-12-19-13-15-22(16-14-19)20(23)24-21(4,5)6/h9,11,13H,7-8,10,12,14-16H2,1-6H3
InChIKeyCOJPYSJMDZHYIC-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.03
Rot. Bonds6

About tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155935852) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155935852
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nametert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)=CCCC(C)=CCCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H35NO2/c1-17(2)9-7-10-18(3)11-8-12-19-13-15-22(16-14-19)20(23)24-21(4,5)6/h9,11,13H,7-8,10,12,14-16H2,1-6H3
InChIKeyCOJPYSJMDZHYIC-UHFFFAOYSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
Tert-butyl 8-methyl-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 73040298
Tert-butyl 4-(2-methylprop-1-enyl)piperidine-1-carboxylate
CID 176434249
tert-Butyl 4-(tributylstannyl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 12094207
1-(tert-Butoxycarbonyl)-6-methyl-2-n-undecyl-1,2,3,4-tetrahydropyridine
CID 14892358
N-Boc-2-(cis-1-Propenyl)Piperidine
CID 67498933
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
tert-butyl (4Z)-4-(3-fluorobutylidene)-3-methylidenepiperidine-1-carboxylate
CID 163787093
tert-butyl N-cyclohex-2-en-1-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 9971859

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155935852) is tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)=CCCC(C)=CCCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is COJPYSJMDZHYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-17(2)9-7-10-18(3)11-8-12-19-13-15-22(16-14-19)20(23)24-21(4,5)6/h9,11,13H,7-8,10,12,14-16H2,1-6H3.
What are the key properties of tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 333.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155935852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).