4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal

C22H41NO — CID 57199462

IUPAC4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal
SMILESCC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-11-14-20(2)17-22(18-21(3)19-24)23-15-12-9-10-13-16-23/h4-5,19-22H,6-18H2,1-3H3
InChIKeyBSYMJQZBQUIIRM-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.01
Rot. Bonds12

About 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal

4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal (PubChem CID 57199462) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal.

Molecular Properties

Compound Name4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal
PubChem CID57199462
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal
SMILESCC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1
InChIInChI=1S/C22H41NO/c1-4-5-6-7-8-11-14-20(2)17-22(18-21(3)19-24)23-15-12-9-10-13-16-23/h4-5,19-22H,6-18H2,1-3H3
InChIKeyBSYMJQZBQUIIRM-UHFFFAOYSA-N
XLogP6.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.01
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-dimethyltetradec-12-enal?
The IUPAC name of 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal (CID 57199462) is 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal.
What is the SMILES notation for 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal?
The canonical SMILES for 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal is CC=CCCCCCC(C)CC(CC(C)C=O)N1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal?
The InChIKey is BSYMJQZBQUIIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-4-5-6-7-8-11-14-20(2)17-22(18-21(3)19-24)23-15-12-9-10-13-16-23/h4-5,19-22H,6-18H2,1-3H3.
What are the key properties of 4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal?
4-(azepan-1-yl)-2,6-dimethyltetradec-12-enal has a molecular weight of 335.58 g/mol, XLogP of 6.01, 12 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-dimethyltetradec-12-enal is sourced from PubChem (CID 57199462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).