4-(azepan-1-yl)-2,6-dimethyltridec-11-enal

C21H39NO — CID 57181237

IUPAC4-(azepan-1-yl)-2,6-dimethyltridec-11-enal
SMILESCC=CCCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C21H39NO/c1-4-5-6-7-10-13-19(2)16-21(17-20(3)18-23)22-14-11-8-9-12-15-22/h4-5,18-21H,6-17H2,1-3H3
InChIKeyIQZOATDGAWDCOJ-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.62
Rot. Bonds11

About 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal

4-(azepan-1-yl)-2,6-dimethyltridec-11-enal (PubChem CID 57181237) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethyltridec-11-enal
PubChem CID57181237
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name4-(azepan-1-yl)-2,6-dimethyltridec-11-enal
SMILESCC=CCCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C21H39NO/c1-4-5-6-7-10-13-19(2)16-21(17-20(3)18-23)22-14-11-8-9-12-15-22/h4-5,18-21H,6-17H2,1-3H3
InChIKeyIQZOATDGAWDCOJ-UHFFFAOYSA-N
XLogP5.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal 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

(E)-1-(2,6-dimethylazepan-1-yl)tridec-11-en-1-one
CID 19842165
(E)-1-(2,6-dimethylazepan-1-yl)tetradec-12-en-1-one
CID 19855828
(E)-1-(2,6-dimethylazepan-1-yl)dodec-10-en-1-one
CID 19855851
(E)-1-(2,6-dimethylazepan-1-yl)octadec-10-en-1-one
CID 19855863
(E)-1-(2,6-dimethylazepan-1-yl)hexadec-10-en-1-one
CID 19855876
1-(2,6-Dimethylazepan-1-yl)dodec-10-en-1-one
CID 53958437
1-(2,6-Dimethylazepan-1-yl)tridec-11-en-1-one
CID 53993548
1-(2,6-Dimethylazepan-1-yl)hexadec-10-en-1-one
CID 54030725
1-(2,6-Dimethylazepan-1-yl)tetradec-12-en-1-one
CID 54086713
1-(2,6-Dimethylazepan-1-yl)octadec-10-en-1-one
CID 54409994
2,6-Dimethyl-4-(2-oxoazepan-1-yl)tetradec-12-enal
CID 57011344
4-(Azepan-1-yl)-2,6-dimethyldodec-10-enal
CID 57041431

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal (CID 57181237) is 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal is CC=CCCCCC(C)CC(CC(C)C=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal?
The InChIKey is IQZOATDGAWDCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-4-5-6-7-10-13-19(2)16-21(17-20(3)18-23)22-14-11-8-9-12-15-22/h4-5,18-21H,6-17H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal?
4-(azepan-1-yl)-2,6-dimethyltridec-11-enal has a molecular weight of 321.55 g/mol, XLogP of 5.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2,6-dimethyltridec-11-enal is sourced from PubChem (CID 57181237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).