1-(azepan-4-yl)pentadec-14-en-1-one

C21H39NO — CID 67914861

IUPAC1-(azepan-4-yl)pentadec-14-en-1-one
SMILESC=CCCCCCCCCCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23)20-15-14-18-22-19-17-20/h2,20,22H,1,3-19H2
InChIKeyOXWACQKXIDAEDI-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.81
Rot. Bonds14

About 1-(azepan-4-yl)pentadec-14-en-1-one

1-(azepan-4-yl)pentadec-14-en-1-one (PubChem CID 67914861) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 1-(azepan-4-yl)pentadec-14-en-1-one.

Molecular Properties

Compound Name1-(azepan-4-yl)pentadec-14-en-1-one
PubChem CID67914861
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name1-(azepan-4-yl)pentadec-14-en-1-one
SMILESC=CCCCCCCCCCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23)20-15-14-18-22-19-17-20/h2,20,22H,1,3-19H2
InChIKeyOXWACQKXIDAEDI-UHFFFAOYSA-N
XLogP5.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-4-yl)pentadec-14-en-1-one?
The IUPAC name of 1-(azepan-4-yl)pentadec-14-en-1-one (CID 67914861) is 1-(azepan-4-yl)pentadec-14-en-1-one.
What is the SMILES notation for 1-(azepan-4-yl)pentadec-14-en-1-one?
The canonical SMILES for 1-(azepan-4-yl)pentadec-14-en-1-one is C=CCCCCCCCCCCCCC(=O)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)pentadec-14-en-1-one?
The InChIKey is OXWACQKXIDAEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(23)20-15-14-18-22-19-17-20/h2,20,22H,1,3-19H2.
What are the key properties of 1-(azepan-4-yl)pentadec-14-en-1-one?
1-(azepan-4-yl)pentadec-14-en-1-one has a molecular weight of 321.55 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)pentadec-14-en-1-one is sourced from PubChem (CID 67914861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).