4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal

C26H49NO — CID 57048920

IUPAC4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal
SMILESCCCCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-15-18-24(2)21-26(22-25(3)23-28)27-19-16-13-14-17-20-27/h10-11,23-26H,4-9,12-22H2,1-3H3
InChIKeyLCYXOKDXDLAGNA-UHFFFAOYSA-N
MW391.68 g/mol
LogP7.57
Rot. Bonds16

About 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal

4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal (PubChem CID 57048920) has the molecular formula C26H49NO and a molecular weight of 391.68 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal
PubChem CID57048920
Molecular FormulaC26H49NO
Molecular Weight391.68 g/mol
Exact Mass391.38
IUPAC Name4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal
SMILESCCCCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-15-18-24(2)21-26(22-25(3)23-28)27-19-16-13-14-17-20-27/h10-11,23-26H,4-9,12-22H2,1-3H3
InChIKeyLCYXOKDXDLAGNA-UHFFFAOYSA-N
XLogP7.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.68
LogP ≤ 57.57
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'}

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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-dimethyloctadec-10-enal?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal (CID 57048920) is 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal is CCCCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal?
The InChIKey is LCYXOKDXDLAGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO/c1-4-5-6-7-8-9-10-11-12-15-18-24(2)21-26(22-25(3)23-28)27-19-16-13-14-17-20-27/h10-11,23-26H,4-9,12-22H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal?
4-(azepan-1-yl)-2,6-dimethyloctadec-10-enal has a molecular weight of 391.68 g/mol, XLogP of 7.57, 16 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-dimethyloctadec-10-enal is sourced from PubChem (CID 57048920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).