2-azidoethyl octadecanoate

C20H39N3O2 — CID 141274315

IUPAC2-azidoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C20H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-19-18-22-23-21/h2-19H2,1H3
InChIKeyYWBCEJGZJLOTDR-UHFFFAOYSA-N
MW353.55 g/mol
LogP7.10
Rot. Bonds19

About 2-azidoethyl octadecanoate

2-azidoethyl octadecanoate (PubChem CID 141274315) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2-azidoethyl octadecanoate.

Molecular Properties

Compound Name2-azidoethyl octadecanoate
PubChem CID141274315
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Name2-azidoethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN=[N+]=[N-]
InChIInChI=1S/C20H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-19-18-22-23-21/h2-19H2,1H3
InChIKeyYWBCEJGZJLOTDR-UHFFFAOYSA-N
XLogP7.10
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

15-azidopentadecanoyl hexadecanoate
CID 123227762
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
8-[3-azidopropyl-(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151467354
ethyl 7-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]heptanoate
CID 163846395
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
pentacosyl octadecanoate
CID 3085781

Frequently Asked Questions

What is the IUPAC name of 2-azidoethyl octadecanoate?
The IUPAC name of 2-azidoethyl octadecanoate (CID 141274315) is 2-azidoethyl octadecanoate.
What is the SMILES notation for 2-azidoethyl octadecanoate?
The canonical SMILES for 2-azidoethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN=[N+]=[N-].
What is the InChIKey of 2-azidoethyl octadecanoate?
The InChIKey is YWBCEJGZJLOTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)25-19-18-22-23-21/h2-19H2,1H3.
What are the key properties of 2-azidoethyl octadecanoate?
2-azidoethyl octadecanoate has a molecular weight of 353.55 g/mol, XLogP of 7.10, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethyl octadecanoate is sourced from PubChem (CID 141274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).