N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide

C30H45NO3 — CID 54511237

IUPACN,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)c1ccc(C(C)=CC(=O)N(CC)CC)o1
InChIInChI=1S/C30H45NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)29-24-23-28(34-29)26(4)25-30(33)31(6-2)7-3/h8-9,11-12,14-15,23-25H,5-7,10,13,16-22H2,1-4H3
InChIKeyYJGOOAVMOSPOIM-UHFFFAOYSA-N
MW467.69 g/mol
LogP8.32
Rot. Bonds18

About N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide

N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide (PubChem CID 54511237) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide.

Molecular Properties

Compound NameN,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide
PubChem CID54511237
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC NameN,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)c1ccc(C(C)=CC(=O)N(CC)CC)o1
InChIInChI=1S/C30H45NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)29-24-23-28(34-29)26(4)25-30(33)31(6-2)7-3/h8-9,11-12,14-15,23-25H,5-7,10,13,16-22H2,1-4H3
InChIKeyYJGOOAVMOSPOIM-UHFFFAOYSA-N
XLogP8.32
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide?
The IUPAC name of N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide (CID 54511237) is N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide.
What is the SMILES notation for N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide?
The canonical SMILES for N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide is CCC=CCC=CCC=CCCCCCCCC(=O)c1ccc(C(C)=CC(=O)N(CC)CC)o1.
What is the InChIKey of N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide?
The InChIKey is YJGOOAVMOSPOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(32)29-24-23-28(34-29)26(4)25-30(33)31(6-2)7-3/h8-9,11-12,14-15,23-25H,5-7,10,13,16-22H2,1-4H3.
What are the key properties of N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide?
N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide has a molecular weight of 467.69 g/mol, XLogP of 8.32, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(5-octadeca-9,12,15-trienoylfuran-2-yl)but-2-enamide is sourced from PubChem (CID 54511237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).