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

C40H79NO — CID 6450504

IUPACN-[(E)-docos-13-enyl]octadecanamide
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41-40(42)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17+
InChIKeyHDFGRGDDXJURFG-HTXNQAPBSA-N
MW590.08 g/mol
LogP13.96
Rot. Bonds36

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

N-[(E)-docos-13-enyl]octadecanamide (PubChem CID 6450504) has the molecular formula C40H79NO and a molecular weight of 590.08 g/mol. Its IUPAC name is N-[(E)-docos-13-enyl]octadecanamide.

Molecular Properties

Compound NameN-[(E)-docos-13-enyl]octadecanamide
PubChem CID6450504
Molecular FormulaC40H79NO
Molecular Weight590.08 g/mol
Exact Mass589.62
IUPAC NameN-[(E)-docos-13-enyl]octadecanamide
SMILESCCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41-40(42)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17+
InChIKeyHDFGRGDDXJURFG-HTXNQAPBSA-N
XLogP13.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.08
LogP ≤ 513.96
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-docos-13-enyl]octadecanamide?
The IUPAC name of N-[(E)-docos-13-enyl]octadecanamide (CID 6450504) is N-[(E)-docos-13-enyl]octadecanamide.
What is the SMILES notation for N-[(E)-docos-13-enyl]octadecanamide?
The canonical SMILES for N-[(E)-docos-13-enyl]octadecanamide is CCCCCCCC/C=C/CCCCCCCCCCCCNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-docos-13-enyl]octadecanamide?
The InChIKey is HDFGRGDDXJURFG-HTXNQAPBSA-N. The full InChI is InChI=1S/C40H79NO/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-41-40(42)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-39H2,1-2H3,(H,41,42)/b19-17+.
What are the key properties of N-[(E)-docos-13-enyl]octadecanamide?
N-[(E)-docos-13-enyl]octadecanamide has a molecular weight of 590.08 g/mol, XLogP of 13.96, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-docos-13-enyl]octadecanamide is sourced from PubChem (CID 6450504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).