1-(azepan-4-yl)hept-6-en-1-one

C13H23NO — CID 67914909

IUPAC1-(azepan-4-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C13H23NO/c1-2-3-4-5-8-13(15)12-7-6-10-14-11-9-12/h2,12,14H,1,3-11H2
InChIKeyLNAYNUMNOXMZOL-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.69
Rot. Bonds6

About 1-(azepan-4-yl)hept-6-en-1-one

1-(azepan-4-yl)hept-6-en-1-one (PubChem CID 67914909) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-(azepan-4-yl)hept-6-en-1-one.

Molecular Properties

Compound Name1-(azepan-4-yl)hept-6-en-1-one
PubChem CID67914909
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-(azepan-4-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CCCNCC1
InChIInChI=1S/C13H23NO/c1-2-3-4-5-8-13(15)12-7-6-10-14-11-9-12/h2,12,14H,1,3-11H2
InChIKeyLNAYNUMNOXMZOL-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.69
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)hept-6-en-1-one?
The IUPAC name of 1-(azepan-4-yl)hept-6-en-1-one (CID 67914909) is 1-(azepan-4-yl)hept-6-en-1-one.
What is the SMILES notation for 1-(azepan-4-yl)hept-6-en-1-one?
The canonical SMILES for 1-(azepan-4-yl)hept-6-en-1-one is C=CCCCCC(=O)C1CCCNCC1.
What is the InChIKey of 1-(azepan-4-yl)hept-6-en-1-one?
The InChIKey is LNAYNUMNOXMZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-3-4-5-8-13(15)12-7-6-10-14-11-9-12/h2,12,14H,1,3-11H2.
What are the key properties of 1-(azepan-4-yl)hept-6-en-1-one?
1-(azepan-4-yl)hept-6-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-4-yl)hept-6-en-1-one is sourced from PubChem (CID 67914909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).