1-pyridin-4-ylhexadecan-1-one

C21H35NO — CID 102412701

IUPAC1-pyridin-4-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccncc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)20-16-18-22-19-17-20/h16-19H,2-15H2,1H3
InChIKeyZFPMGPUNWKWNKY-UHFFFAOYSA-N
MW317.52 g/mol
LogP6.75
Rot. Bonds15

About 1-pyridin-4-ylhexadecan-1-one

1-pyridin-4-ylhexadecan-1-one (PubChem CID 102412701) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 1-pyridin-4-ylhexadecan-1-one.

Molecular Properties

Compound Name1-pyridin-4-ylhexadecan-1-one
PubChem CID102412701
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name1-pyridin-4-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccncc1
InChIInChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)20-16-18-22-19-17-20/h16-19H,2-15H2,1H3
InChIKeyZFPMGPUNWKWNKY-UHFFFAOYSA-N
XLogP6.75
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 56.75
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-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-phenylheptadecan-1-one
CID 577626
1-pyridin-3-ylundecan-1-one
CID 19756112
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-(2-methyl-4-pyridinyl)hexadecan-1-one
CID 142775906
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-ylhexadecan-1-one?
The IUPAC name of 1-pyridin-4-ylhexadecan-1-one (CID 102412701) is 1-pyridin-4-ylhexadecan-1-one.
What is the SMILES notation for 1-pyridin-4-ylhexadecan-1-one?
The canonical SMILES for 1-pyridin-4-ylhexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1ccncc1.
What is the InChIKey of 1-pyridin-4-ylhexadecan-1-one?
The InChIKey is ZFPMGPUNWKWNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(23)20-16-18-22-19-17-20/h16-19H,2-15H2,1H3.
What are the key properties of 1-pyridin-4-ylhexadecan-1-one?
1-pyridin-4-ylhexadecan-1-one has a molecular weight of 317.52 g/mol, XLogP of 6.75, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-ylhexadecan-1-one is sourced from PubChem (CID 102412701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).