1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one

C19H35NO — CID 54277898

IUPAC1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C19H35NO/c1-7-8-9-10-11-12-17(21)16-15-20(18(2,3)4)14-13-19(16,5)6/h15H,7-14H2,1-6H3
InChIKeyRORZHLVAPNDQGM-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.33
Rot. Bonds7

About 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one (PubChem CID 54277898) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one
PubChem CID54277898
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one
SMILESCCCCCCCC(=O)C1=CN(C(C)(C)C)CCC1(C)C
InChIInChI=1S/C19H35NO/c1-7-8-9-10-11-12-17(21)16-15-20(18(2,3)4)14-13-19(16,5)6/h15H,7-14H2,1-6H3
InChIKeyRORZHLVAPNDQGM-UHFFFAOYSA-N
XLogP5.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.33
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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Related Compounds

1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-8-iodooctan-1-one
CID 166978094
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)decan-1-one;1-(4,4-dimethyl-1-propan-2-yl-2,3-dihydropyridin-5-yl)decan-1-one;1-(4,4-dimethyl-1-propyl-2,3-dihydropyridin-5-yl)decan-1-one;[3-ethyl-1-(1-ethyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-1-oxoheptan-4-yl] butanoate;1-(1-heptyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one;1-(1,4,4-trimethyl-2,3-dihydropyridin-5-yl)dodecan-1-one;1-(1,4,4-trimethyl-2,3-dihydropyridin-5-yl)propan-1-one
CID 158227411
1-[1-[4-(5-heptanoyl-4,4-dimethyl-2,3-dihydropyridin-1-yl)phenyl]-4,4-dimethyl-2,3-dihydropyridin-5-yl]-3,7-dimethyloct-6-en-1-one
CID 129181410
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
2-methyl-2-pyrrolidin-1-ylundecan-3-one
CID 79056598
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
2-(azepan-1-yl)-2-methylundecan-3-one
CID 79050742
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
1-(4-hydroxy-4-methylpiperidin-1-yl)nonan-1-one
CID 80707384
methyl 2,5-bis[(E)-3-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-3-oxoprop-1-enyl]benzoate
CID 129181385

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one?
The IUPAC name of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one (CID 54277898) is 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one?
The canonical SMILES for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one is CCCCCCCC(=O)C1=CN(C(C)(C)C)CCC1(C)C.
What is the InChIKey of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one?
The InChIKey is RORZHLVAPNDQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-7-8-9-10-11-12-17(21)16-15-20(18(2,3)4)14-13-19(16,5)6/h15H,7-14H2,1-6H3.
What are the key properties of 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one?
1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one has a molecular weight of 293.50 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)octan-1-one is sourced from PubChem (CID 54277898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).