1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one

C21H39NO — CID 54076447

IUPAC1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one
SMILESCC=CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-21(23)20-15-18(2)17-22-19(3)16-20/h4-5,18-20,22H,6-17H2,1-3H3
InChIKeyMKAXBMMUTCBUCV-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.67
Rot. Bonds11

About 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one

1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one (PubChem CID 54076447) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one
PubChem CID54076447
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one
SMILESCC=CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1
InChIInChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-21(23)20-15-18(2)17-22-19(3)16-20/h4-5,18-20,22H,6-17H2,1-3H3
InChIKeyMKAXBMMUTCBUCV-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[[(E)-octadec-9-enyl]amino]heptan-4-one
CID 11646865
1-(2,6-Dimethylazepan-4-yl)dodec-10-en-1-one
CID 53764285
1-(2,6-Dimethylazepan-4-yl)tetradec-12-en-1-one
CID 53997051
1-(2,6-Dimethylazepan-4-yl)octadec-10-en-1-one
CID 54023629
1-(2,6-Dimethylazepan-4-yl)undec-10-en-1-one
CID 54087248
1-(2,6-Dimethylazepan-4-yl)hexadec-10-en-1-one
CID 54567500
(4R)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409622
2,9-Dimethyl-4-(5-methylhex-4-enyl)-4-(propan-2-ylamino)dec-8-en-3-one
CID 59409623
(4S)-2,4,12-trimethyl-4-(propan-2-ylamino)tridec-11-en-3-one
CID 59409624
4-amino-3-[(Z)-octadec-9-enoyl]azepan-2-one
CID 66619017
1-(Azepan-4-yl)pentadec-14-en-1-one
CID 67914861
1-(Azepan-4-yl)octadec-17-en-1-one
CID 67914862

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one?
The IUPAC name of 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one (CID 54076447) is 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one.
What is the SMILES notation for 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one?
The canonical SMILES for 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one is CC=CCCCCCCCCCC(=O)C1CC(C)CNC(C)C1.
What is the InChIKey of 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one?
The InChIKey is MKAXBMMUTCBUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-21(23)20-15-18(2)17-22-19(3)16-20/h4-5,18-20,22H,6-17H2,1-3H3.
What are the key properties of 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one?
1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one has a molecular weight of 321.55 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylazepan-4-yl)tridec-11-en-1-one is sourced from PubChem (CID 54076447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).