1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one

C21H39NO — CID 54124240

IUPAC1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C21H39NO/c1-6-7-8-9-10-11-12-13-20(23)19-17-22(16-18(2)3)15-14-21(19,4)5/h17-18H,6-16H2,1-5H3
InChIKeyNPVRJAVXZRUBSK-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.97
Rot. Bonds11

About 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one

1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one (PubChem CID 54124240) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one.

Molecular Properties

Compound Name1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one
PubChem CID54124240
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one
SMILESCCCCCCCCCC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C21H39NO/c1-6-7-8-9-10-11-12-13-20(23)19-17-22(16-18(2)3)15-14-21(19,4)5/h17-18H,6-16H2,1-5H3
InChIKeyNPVRJAVXZRUBSK-UHFFFAOYSA-N
XLogP5.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one?
The IUPAC name of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one (CID 54124240) is 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one.
What is the SMILES notation for 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one?
The canonical SMILES for 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one is CCCCCCCCCC(=O)C1=CN(CC(C)C)CCC1(C)C.
What is the InChIKey of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one?
The InChIKey is NPVRJAVXZRUBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-6-7-8-9-10-11-12-13-20(23)19-17-22(16-18(2)3)15-14-21(19,4)5/h17-18H,6-16H2,1-5H3.
What are the key properties of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one?
1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one has a molecular weight of 321.55 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]decan-1-one is sourced from PubChem (CID 54124240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).