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

C19H35NO — CID 54133814

IUPAC1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C19H35NO/c1-6-7-8-9-10-11-18(21)17-15-20(14-16(2)3)13-12-19(17,4)5/h15-16H,6-14H2,1-5H3
InChIKeyNWFQBWIXEUPULS-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.19
Rot. Bonds9

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

1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one (PubChem CID 54133814) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one.

Molecular Properties

Compound Name1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one
PubChem CID54133814
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one
SMILESCCCCCCCC(=O)C1=CN(CC(C)C)CCC1(C)C
InChIInChI=1S/C19H35NO/c1-6-7-8-9-10-11-18(21)17-15-20(14-16(2)3)13-12-19(17,4)5/h15-16H,6-14H2,1-5H3
InChIKeyNWFQBWIXEUPULS-UHFFFAOYSA-N
XLogP5.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.19
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]octan-1-one?
The IUPAC name of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one (CID 54133814) is 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one.
What is the SMILES notation for 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one?
The canonical SMILES for 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one is CCCCCCCC(=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]octan-1-one?
The InChIKey is NWFQBWIXEUPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-6-7-8-9-10-11-18(21)17-15-20(14-16(2)3)13-12-19(17,4)5/h15-16H,6-14H2,1-5H3.
What are the key properties of 1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one?
1-[4,4-dimethyl-1-(2-methylpropyl)-2,3-dihydropyridin-5-yl]octan-1-one has a molecular weight of 293.50 g/mol, XLogP of 5.19, 9 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]octan-1-one is sourced from PubChem (CID 54133814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).