1-[(E)-octadec-9-enyl]azepan-2-one

C24H45NO — CID 22476676

IUPAC1-[(E)-octadec-9-enyl]azepan-2-one
SMILESCCCCCCCC/C=C/CCCCCCCCN1CCCCCC1=O
InChIInChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(25)26/h9-10H,2-8,11-23H2,1H3/b10-9+
InChIKeyRAGAJCBPQFVUJU-MDZDMXLPSA-N
MW363.63 g/mol
LogP7.43
Rot. Bonds16

About 1-[(E)-octadec-9-enyl]azepan-2-one

1-[(E)-octadec-9-enyl]azepan-2-one (PubChem CID 22476676) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is 1-[(E)-octadec-9-enyl]azepan-2-one.

Molecular Properties

Compound Name1-[(E)-octadec-9-enyl]azepan-2-one
PubChem CID22476676
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name1-[(E)-octadec-9-enyl]azepan-2-one
SMILESCCCCCCCC/C=C/CCCCCCCCN1CCCCCC1=O
InChIInChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(25)26/h9-10H,2-8,11-23H2,1H3/b10-9+
InChIKeyRAGAJCBPQFVUJU-MDZDMXLPSA-N
XLogP7.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(E)-octadec-9-enyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
1-decylpyrrolidin-2-one;1-dodecylpyrrolidin-2-one;1-heptylpyrrolidin-2-one;1-hexylpyrrolidin-2-one;1-methylazepan-2-one;1-nonylpyrrolidin-2-one;1-octylpyrrolidin-2-one;1-propylazepan-2-one
CID 173181742
1-undec-10-enylpiperidin-2-one
CID 23295884
1-dodecylpyrrolidin-2-one;1-ethylpyrrolidin-2-one;1-methylpyrrolidin-2-one
CID 157493291
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-(3-bromododecyl)azepan-2-one
CID 57126525
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
CID 158138432
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
butane-1-sulfonic acid;1-octylpyrrolidin-2-one
CID 174526304
2-[octadec-9-enoyl-[2-(2-oxopyrrolidin-1-yl)ethyl]amino]ethanesulfonic acid
CID 57135892
1-dodec-1-enylpiperidine
CID 54388072

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-octadec-9-enyl]azepan-2-one?
The IUPAC name of 1-[(E)-octadec-9-enyl]azepan-2-one (CID 22476676) is 1-[(E)-octadec-9-enyl]azepan-2-one.
What is the SMILES notation for 1-[(E)-octadec-9-enyl]azepan-2-one?
The canonical SMILES for 1-[(E)-octadec-9-enyl]azepan-2-one is CCCCCCCC/C=C/CCCCCCCCN1CCCCCC1=O.
What is the InChIKey of 1-[(E)-octadec-9-enyl]azepan-2-one?
The InChIKey is RAGAJCBPQFVUJU-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(25)26/h9-10H,2-8,11-23H2,1H3/b10-9+.
What are the key properties of 1-[(E)-octadec-9-enyl]azepan-2-one?
1-[(E)-octadec-9-enyl]azepan-2-one has a molecular weight of 363.63 g/mol, XLogP of 7.43, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-octadec-9-enyl]azepan-2-one is sourced from PubChem (CID 22476676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).