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

C24H45NO — CID 57047774

IUPAC4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal
SMILESCCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-13-16-22(2)19-24(20-23(3)21-26)25-17-14-11-12-15-18-25/h8-9,21-24H,4-7,10-20H2,1-3H3
InChIKeyLIGXLAYCLTYGCH-UHFFFAOYSA-N
MW363.63 g/mol
LogP6.79
Rot. Bonds14

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

4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal (PubChem CID 57047774) has the molecular formula C24H45NO and a molecular weight of 363.63 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal
PubChem CID57047774
Molecular FormulaC24H45NO
Molecular Weight363.63 g/mol
Exact Mass363.35
IUPAC Name4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal
SMILESCCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-13-16-22(2)19-24(20-23(3)21-26)25-17-14-11-12-15-18-25/h8-9,21-24H,4-7,10-20H2,1-3H3
InChIKeyLIGXLAYCLTYGCH-UHFFFAOYSA-N
XLogP6.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.63
LogP ≤ 56.79
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-dimethylhexadec-10-enal?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal (CID 57047774) is 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal is CCCCCC=CCCCC(C)CC(CC(C)C=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal?
The InChIKey is LIGXLAYCLTYGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO/c1-4-5-6-7-8-9-10-13-16-22(2)19-24(20-23(3)21-26)25-17-14-11-12-15-18-25/h8-9,21-24H,4-7,10-20H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal?
4-(azepan-1-yl)-2,6-dimethylhexadec-10-enal has a molecular weight of 363.63 g/mol, XLogP of 6.79, 14 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-dimethylhexadec-10-enal is sourced from PubChem (CID 57047774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).