2-(docos-13-enoylamino)ethyl acetate

C26H49NO3 — CID 54143092

IUPAC2-(docos-13-enoylamino)ethyl acetate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCOC(C)=O
InChIInChI=1S/C26H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)27-23-24-30-25(2)28/h10-11H,3-9,12-24H2,1-2H3,(H,27,29)
InChIKeyOCLLCRAWYRFUSG-UHFFFAOYSA-N
MW423.68 g/mol
LogP7.26
Rot. Bonds22

About 2-(docos-13-enoylamino)ethyl acetate

2-(docos-13-enoylamino)ethyl acetate (PubChem CID 54143092) has the molecular formula C26H49NO3 and a molecular weight of 423.68 g/mol. Its IUPAC name is 2-(docos-13-enoylamino)ethyl acetate.

Molecular Properties

Compound Name2-(docos-13-enoylamino)ethyl acetate
PubChem CID54143092
Molecular FormulaC26H49NO3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name2-(docos-13-enoylamino)ethyl acetate
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)NCCOC(C)=O
InChIInChI=1S/C26H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)27-23-24-30-25(2)28/h10-11H,3-9,12-24H2,1-2H3,(H,27,29)
InChIKeyOCLLCRAWYRFUSG-UHFFFAOYSA-N
XLogP7.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(docos-13-enoylamino)ethyl acetate?
The IUPAC name of 2-(docos-13-enoylamino)ethyl acetate (CID 54143092) is 2-(docos-13-enoylamino)ethyl acetate.
What is the SMILES notation for 2-(docos-13-enoylamino)ethyl acetate?
The canonical SMILES for 2-(docos-13-enoylamino)ethyl acetate is CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCOC(C)=O.
What is the InChIKey of 2-(docos-13-enoylamino)ethyl acetate?
The InChIKey is OCLLCRAWYRFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)27-23-24-30-25(2)28/h10-11H,3-9,12-24H2,1-2H3,(H,27,29).
What are the key properties of 2-(docos-13-enoylamino)ethyl acetate?
2-(docos-13-enoylamino)ethyl acetate has a molecular weight of 423.68 g/mol, XLogP of 7.26, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(docos-13-enoylamino)ethyl acetate is sourced from PubChem (CID 54143092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).