1-(2-methyl-4-pyridinyl)hexadecan-1-one

C22H37NO — CID 142775906

IUPAC1-(2-methyl-4-pyridinyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccnc(C)c1
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-17-18-23-20(2)19-21/h17-19H,3-16H2,1-2H3
InChIKeyBDJQTSBBWWWWAX-UHFFFAOYSA-N
MW331.54 g/mol
LogP7.05
Rot. Bonds15

About 1-(2-methyl-4-pyridinyl)hexadecan-1-one

1-(2-methyl-4-pyridinyl)hexadecan-1-one (PubChem CID 142775906) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)hexadecan-1-one.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)hexadecan-1-one
PubChem CID142775906
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name1-(2-methyl-4-pyridinyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccnc(C)c1
InChIInChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-17-18-23-20(2)19-21/h17-19H,3-16H2,1-2H3
InChIKeyBDJQTSBBWWWWAX-UHFFFAOYSA-N
XLogP7.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 57.05
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-pyridin-4-ylhexadecan-1-one
CID 102412701
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-methyl-2-pyridinyl)hexan-1-one
CID 63841215
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-(2-methyl-4-pyridinyl)but-3-en-1-one
CID 106754566

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)hexadecan-1-one?
The IUPAC name of 1-(2-methyl-4-pyridinyl)hexadecan-1-one (CID 142775906) is 1-(2-methyl-4-pyridinyl)hexadecan-1-one.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)hexadecan-1-one?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1ccnc(C)c1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)hexadecan-1-one?
The InChIKey is BDJQTSBBWWWWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(24)21-17-18-23-20(2)19-21/h17-19H,3-16H2,1-2H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)hexadecan-1-one?
1-(2-methyl-4-pyridinyl)hexadecan-1-one has a molecular weight of 331.54 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)hexadecan-1-one is sourced from PubChem (CID 142775906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).