15-azidopentadecanoyl hexadecanoate

C31H59N3O3 — CID 123227762

IUPAC15-azidopentadecanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C31H59N3O3/c1-2-3-4-5-6-7-8-9-12-15-18-21-24-27-30(35)37-31(36)28-25-22-19-16-13-10-11-14-17-20-23-26-29-33-34-32/h2-29H2,1H3
InChIKeyIRUHJZGGBVPWTK-UHFFFAOYSA-N
MW521.83 g/mol
LogP10.92
Rot. Bonds29

About 15-azidopentadecanoyl hexadecanoate

15-azidopentadecanoyl hexadecanoate (PubChem CID 123227762) has the molecular formula C31H59N3O3 and a molecular weight of 521.83 g/mol. Its IUPAC name is 15-azidopentadecanoyl hexadecanoate.

Molecular Properties

Compound Name15-azidopentadecanoyl hexadecanoate
PubChem CID123227762
Molecular FormulaC31H59N3O3
Molecular Weight521.83 g/mol
Exact Mass521.46
IUPAC Name15-azidopentadecanoyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C31H59N3O3/c1-2-3-4-5-6-7-8-9-12-15-18-21-24-27-30(35)37-31(36)28-25-22-19-16-13-10-11-14-17-20-23-26-29-33-34-32/h2-29H2,1H3
InChIKeyIRUHJZGGBVPWTK-UHFFFAOYSA-N
XLogP10.92
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-azidoethyl octadecanoate
CID 141274315
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
1-azidohexadecane
CID 11230945
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dimagnesium;hydride;octanoyl nonanoate
CID 173350216
dodecanoyl dodecanoate;ethanol
CID 157135932

Frequently Asked Questions

What is the IUPAC name of 15-azidopentadecanoyl hexadecanoate?
The IUPAC name of 15-azidopentadecanoyl hexadecanoate (CID 123227762) is 15-azidopentadecanoyl hexadecanoate.
What is the SMILES notation for 15-azidopentadecanoyl hexadecanoate?
The canonical SMILES for 15-azidopentadecanoyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCN=[N+]=[N-].
What is the InChIKey of 15-azidopentadecanoyl hexadecanoate?
The InChIKey is IRUHJZGGBVPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59N3O3/c1-2-3-4-5-6-7-8-9-12-15-18-21-24-27-30(35)37-31(36)28-25-22-19-16-13-10-11-14-17-20-23-26-29-33-34-32/h2-29H2,1H3.
What are the key properties of 15-azidopentadecanoyl hexadecanoate?
15-azidopentadecanoyl hexadecanoate has a molecular weight of 521.83 g/mol, XLogP of 10.92, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-azidopentadecanoyl hexadecanoate is sourced from PubChem (CID 123227762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).