ethyl 2-(aziridin-1-yl)octadecanoate

C22H43NO2 — CID 21446509

IUPACethyl 2-(aziridin-1-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCC)N1CC1
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23-19-20-23)22(24)25-4-2/h21H,3-20H2,1-2H3
InChIKeySQKUXOJUQZCZDU-UHFFFAOYSA-N
MW353.59 g/mol
LogP6.11
Rot. Bonds18

About ethyl 2-(aziridin-1-yl)octadecanoate

ethyl 2-(aziridin-1-yl)octadecanoate (PubChem CID 21446509) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is ethyl 2-(aziridin-1-yl)octadecanoate.

Molecular Properties

Compound Nameethyl 2-(aziridin-1-yl)octadecanoate
PubChem CID21446509
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameethyl 2-(aziridin-1-yl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OCC)N1CC1
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23-19-20-23)22(24)25-4-2/h21H,3-20H2,1-2H3
InChIKeySQKUXOJUQZCZDU-UHFFFAOYSA-N
XLogP6.11
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aziridin-1-yl)octadecanoate?
The IUPAC name of ethyl 2-(aziridin-1-yl)octadecanoate (CID 21446509) is ethyl 2-(aziridin-1-yl)octadecanoate.
What is the SMILES notation for ethyl 2-(aziridin-1-yl)octadecanoate?
The canonical SMILES for ethyl 2-(aziridin-1-yl)octadecanoate is CCCCCCCCCCCCCCCCC(C(=O)OCC)N1CC1.
What is the InChIKey of ethyl 2-(aziridin-1-yl)octadecanoate?
The InChIKey is SQKUXOJUQZCZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23-19-20-23)22(24)25-4-2/h21H,3-20H2,1-2H3.
What are the key properties of ethyl 2-(aziridin-1-yl)octadecanoate?
ethyl 2-(aziridin-1-yl)octadecanoate has a molecular weight of 353.59 g/mol, XLogP of 6.11, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aziridin-1-yl)octadecanoate is sourced from PubChem (CID 21446509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).