3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate

C39H75NO3 — CID 58794732

IUPAC3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCN1C(=O)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(41)43-36-32-35-40-37(39(40)42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyPXKBQKQOXUWFNT-UHFFFAOYSA-N
MW606.03 g/mol
LogP12.26
Rot. Bonds35

About 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate

3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate (PubChem CID 58794732) has the molecular formula C39H75NO3 and a molecular weight of 606.03 g/mol. Its IUPAC name is 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate.

Molecular Properties

Compound Name3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
PubChem CID58794732
Molecular FormulaC39H75NO3
Molecular Weight606.03 g/mol
Exact Mass605.57
IUPAC Name3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCN1C(=O)C1CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(41)43-36-32-35-40-37(39(40)42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3
InChIKeyPXKBQKQOXUWFNT-UHFFFAOYSA-N
XLogP12.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.03
LogP ≤ 512.26
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

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
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
3-hexadecanoyloxypropyl heptadecanoate
CID 54138820
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696

Frequently Asked Questions

What is the IUPAC name of 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate?
The IUPAC name of 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate (CID 58794732) is 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate.
What is the SMILES notation for 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate?
The canonical SMILES for 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCCN1C(=O)C1CCCCCCCCCCCCCCCC.
What is the InChIKey of 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate?
The InChIKey is PXKBQKQOXUWFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38(41)43-36-32-35-40-37(39(40)42)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3.
What are the key properties of 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate?
3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate has a molecular weight of 606.03 g/mol, XLogP of 12.26, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hexadecyl-3-oxoaziridin-1-yl)propyl octadecanoate is sourced from PubChem (CID 58794732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).