(E)-N-[(E)-docos-13-enyl]docos-13-enamide

C44H85NO — CID 6450489

IUPAC(E)-N-[(E)-docos-13-enyl]docos-13-enamide
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3,(H,45,46)/b19-17+,20-18+
InChIKeyABCFHTQGKNXCHE-XPWSMXQVSA-N
MW644.17 g/mol
LogP15.30
Rot. Bonds39

About (E)-N-[(E)-docos-13-enyl]docos-13-enamide

(E)-N-[(E)-docos-13-enyl]docos-13-enamide (PubChem CID 6450489) has the molecular formula C44H85NO and a molecular weight of 644.17 g/mol. Its IUPAC name is (E)-N-[(E)-docos-13-enyl]docos-13-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-docos-13-enyl]docos-13-enamide
PubChem CID6450489
Molecular FormulaC44H85NO
Molecular Weight644.17 g/mol
Exact Mass643.66
IUPAC Name(E)-N-[(E)-docos-13-enyl]docos-13-enamide
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C44H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3,(H,45,46)/b19-17+,20-18+
InChIKeyABCFHTQGKNXCHE-XPWSMXQVSA-N
XLogP15.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.17
LogP ≤ 515.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Oleoylethanolamide
CID 5283454
N-Linoleoylethanolamine
CID 5283446
N-(2-Hydroxyethyl)-7Z,10Z,13Z,16Z-docosatetraenamide
CID 5282273
(8Z,11Z,14Z)-N-(2-Hydroxyethyl)-8,11,14-eicosatrienamide
CID 5282272
Palmitoleoyl Ethanolamide
CID 9835868
Arachidonylcyclopropylamide
CID 5311007
N-(3-(Dimethylamino)propyl)oleamide
CID 6436063
Stearyl erucamide
CID 6436363
Ethylene dioleamide
CID 6436065
(5Z,8Z,11Z,14Z)-N-(2-fluoroethyl)icosa-5,8,11,14-tetraenamide
CID 5283436
N-methyl arachidonoyl amine
CID 5283392
N-propyl arachidonoyl amine
CID 5283394

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-docos-13-enyl]docos-13-enamide?
The IUPAC name of (E)-N-[(E)-docos-13-enyl]docos-13-enamide (CID 6450489) is (E)-N-[(E)-docos-13-enyl]docos-13-enamide.
What is the SMILES notation for (E)-N-[(E)-docos-13-enyl]docos-13-enamide?
The canonical SMILES for (E)-N-[(E)-docos-13-enyl]docos-13-enamide is CCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of (E)-N-[(E)-docos-13-enyl]docos-13-enamide?
The InChIKey is ABCFHTQGKNXCHE-XPWSMXQVSA-N. The full InChI is InChI=1S/C44H85NO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3,(H,45,46)/b19-17+,20-18+.
What are the key properties of (E)-N-[(E)-docos-13-enyl]docos-13-enamide?
(E)-N-[(E)-docos-13-enyl]docos-13-enamide has a molecular weight of 644.17 g/mol, XLogP of 15.30, 39 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-docos-13-enyl]docos-13-enamide is sourced from PubChem (CID 6450489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).