16-azidohexadecan-2-one

C16H31N3O — CID 56624829

IUPAC16-azidohexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C16H31N3O/c1-16(20)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-17/h2-15H2,1H3
InChIKeyXCQJSDGCWZELQT-UHFFFAOYSA-N
MW281.44 g/mol
LogP5.96
Rot. Bonds15

About 16-azidohexadecan-2-one

16-azidohexadecan-2-one (PubChem CID 56624829) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 16-azidohexadecan-2-one.

Molecular Properties

Compound Name16-azidohexadecan-2-one
PubChem CID56624829
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name16-azidohexadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C16H31N3O/c1-16(20)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-17/h2-15H2,1H3
InChIKeyXCQJSDGCWZELQT-UHFFFAOYSA-N
XLogP5.96
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

14-azidotetradecane-2,5-dione
CID 135040428
9-azidononanoic acid
CID 15230549
6-azidohexanoyl chloride
CID 14580383
6-azido-N-methylhexanamide
CID 130188396
5-(2-azidoethoxy)pentan-2-one
CID 167591449
docosane-2,21-dione
CID 537416
1,14-diazidotetradecane
CID 146463967
pentadecane-2,14-dione
CID 10966641
methyl 12-azido-3-oxododecanoate
CID 166511245
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517
5-azidopentyl acetate
CID 11159583
7-azido-1,1,1-trifluoroheptan-2-one
CID 150586806

Frequently Asked Questions

What is the IUPAC name of 16-azidohexadecan-2-one?
The IUPAC name of 16-azidohexadecan-2-one (CID 56624829) is 16-azidohexadecan-2-one.
What is the SMILES notation for 16-azidohexadecan-2-one?
The canonical SMILES for 16-azidohexadecan-2-one is CC(=O)CCCCCCCCCCCCCCN=[N+]=[N-].
What is the InChIKey of 16-azidohexadecan-2-one?
The InChIKey is XCQJSDGCWZELQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(20)14-12-10-8-6-4-2-3-5-7-9-11-13-15-18-19-17/h2-15H2,1H3.
What are the key properties of 16-azidohexadecan-2-one?
16-azidohexadecan-2-one has a molecular weight of 281.44 g/mol, XLogP of 5.96, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-azidohexadecan-2-one is sourced from PubChem (CID 56624829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).